N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane

C100H110F4N16O9S — CID 158207751

IUPACN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane
SMILESC.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc1NC(=O)c1cncc(-c2cccs2)c1
InChIInChI=1S/C34H38F2N6O2.C33H35F2N5O3.C32H33N5O4S.CH4/c1-5-41-10-12-42(13-11-41)22-26-9-7-24(14-30(26)34(3,35)36)15-32(43)25-8-6-23(2)31(17-25)39-33(44)28-16-27(18-37-19-28)29-20-38-40(4)21-29;1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28;1-22-4-5-23(16-29(22)35-32(39)25-15-24(20-33-21-25)30-3-2-14-42-30)31(38)34-26-17-27(36-6-10-40-11-7-36)19-28(18-26)37-8-12-41-13-9-37;/h6-9,14,16-21H,5,10-13,15,22H2,1-4H3,(H,39,44);5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42);2-5,14-21H,6-13H2,1H3,(H,34,38)(H,35,39);1H4
InChIKeyGBRUGDLMIOEWJQ-UHFFFAOYSA-N
MW1788.14 g/mol
LogP17.62
Rot. Bonds27

About N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane

N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane (PubChem CID 158207751) has the molecular formula C100H110F4N16O9S and a molecular weight of 1788.14 g/mol. Its IUPAC name is N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane.

Molecular Properties

Compound NameN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane
PubChem CID158207751
Molecular FormulaC100H110F4N16O9S
Molecular Weight1788.14 g/mol
Exact Mass1786.83
IUPAC NameN-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane
SMILESC.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc1NC(=O)c1cncc(-c2cccs2)c1
InChIInChI=1S/C34H38F2N6O2.C33H35F2N5O3.C32H33N5O4S.CH4/c1-5-41-10-12-42(13-11-41)22-26-9-7-24(14-30(26)34(3,35)36)15-32(43)25-8-6-23(2)31(17-25)39-33(44)28-16-27(18-37-19-28)29-20-38-40(4)21-29;1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28;1-22-4-5-23(16-29(22)35-32(39)25-15-24(20-33-21-25)30-3-2-14-42-30)31(38)34-26-17-27(36-6-10-40-11-7-36)19-28(18-26)37-8-12-41-13-9-37;/h6-9,14,16-21H,5,10-13,15,22H2,1-4H3,(H,39,44);5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42);2-5,14-21H,6-13H2,1H3,(H,34,38)(H,35,39);1H4
InChIKeyGBRUGDLMIOEWJQ-UHFFFAOYSA-N
XLogP17.62
TPSA270.96 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.14
LogP ≤ 517.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane with MolForge

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Related Compounds

N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 158679705
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;methane
CID 161078352

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane?
The IUPAC name of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane (CID 158207751) is N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane.
What is the SMILES notation for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane?
The canonical SMILES for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane is C.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(C)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc1NC(=O)c1cncc(-c2cccs2)c1.
What is the InChIKey of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane?
The InChIKey is GBRUGDLMIOEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O2.C33H35F2N5O3.C32H33N5O4S.CH4/c1-5-41-10-12-42(13-11-41)22-26-9-7-24(14-30(26)34(3,35)36)15-32(43)25-8-6-23(2)31(17-25)39-33(44)28-16-27(18-37-19-28)29-20-38-40(4)21-29;1-4-39-9-11-40(12-10-39)20-25-8-6-23(13-29(25)33(3,34)35)14-31(41)24-7-5-22(2)30(16-24)38-32(42)27-15-26(17-36-18-27)28-19-37-43-21-28;1-22-4-5-23(16-29(22)35-32(39)25-15-24(20-33-21-25)30-3-2-14-42-30)31(38)34-26-17-27(36-6-10-40-11-7-36)19-28(18-26)37-8-12-41-13-9-37;/h6-9,14,16-21H,5,10-13,15,22H2,1-4H3,(H,39,44);5-8,13,15-19,21H,4,9-12,14,20H2,1-3H3,(H,38,42);2-5,14-21H,6-13H2,1H3,(H,34,38)(H,35,39);1H4.
What are the key properties of N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane?
N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane has a molecular weight of 1788.14 g/mol, XLogP of 17.62, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;N-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide;N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;methane is sourced from PubChem (CID 158207751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).