N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide

C30H28F3N5O2S — CID 118153217

IUPACN-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cccs2)c1
InChIInChI=1S/C30H28F3N5O2S/c1-19-5-6-20(13-26(19)36-29(40)22-12-21(17-34-18-22)27-4-3-11-41-27)28(39)35-24-14-23(30(31,32)33)15-25(16-24)38-9-7-37(2)8-10-38/h3-6,11-18H,7-10H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyJMQDNYBBUSYJKT-UHFFFAOYSA-N
MW579.65 g/mol
LogP6.39
Rot. Bonds6

About N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide

N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 118153217) has the molecular formula C30H28F3N5O2S and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID118153217
Molecular FormulaC30H28F3N5O2S
Molecular Weight579.65 g/mol
Exact Mass579.19
IUPAC NameN-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cccs2)c1
InChIInChI=1S/C30H28F3N5O2S/c1-19-5-6-20(13-26(19)36-29(40)22-12-21(17-34-18-22)27-4-3-11-41-27)28(39)35-24-14-23(30(31,32)33)15-25(16-24)38-9-7-37(2)8-10-38/h3-6,11-18H,7-10H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyJMQDNYBBUSYJKT-UHFFFAOYSA-N
XLogP6.39
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153274
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde
CID 144863547
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
CID 25181937
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
CID 135385325
N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide
CID 123146907
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622218
methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366474

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 118153217) is N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cccs2)c1.
What is the InChIKey of N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is JMQDNYBBUSYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2S/c1-19-5-6-20(13-26(19)36-29(40)22-12-21(17-34-18-22)27-4-3-11-41-27)28(39)35-24-14-23(30(31,32)33)15-25(16-24)38-9-7-37(2)8-10-38/h3-6,11-18H,7-10H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 118153217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).