N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C34H45F3N6O5 — CID 155024684

IUPACN-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H45F3N6O5/c1-4-28(44)39-27(32(46)43-17-15-42(2)16-18-43)20-22-11-13-26(25(35)19-22)40-31(45)30(23-9-7-5-6-8-10-23)41-33(47)34(36,37)24-12-14-29(48-3)38-21-24/h11-14,19,21,23,27,30H,4-10,15-18,20H2,1-3H3,(H,39,44)(H,40,45)(H,41,47)
InChIKeyIEHWCSOXQLXCIL-UHFFFAOYSA-N
MW674.77 g/mol
LogP3.63
Rot. Bonds12

About N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 155024684) has the molecular formula C34H45F3N6O5 and a molecular weight of 674.77 g/mol. Its IUPAC name is N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID155024684
Molecular FormulaC34H45F3N6O5
Molecular Weight674.77 g/mol
Exact Mass674.34
IUPAC NameN-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H45F3N6O5/c1-4-28(44)39-27(32(46)43-17-15-42(2)16-18-43)20-22-11-13-26(25(35)19-22)40-31(45)30(23-9-7-5-6-8-10-23)41-33(47)34(36,37)24-12-14-29(48-3)38-21-24/h11-14,19,21,23,27,30H,4-10,15-18,20H2,1-3H3,(H,39,44)(H,40,45)(H,41,47)
InChIKeyIEHWCSOXQLXCIL-UHFFFAOYSA-N
XLogP3.63
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.77
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 164828774
N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 163801019
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618191
N-[3-[4-[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024996
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide
CID 155036078
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618515
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254587
N-[(3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]propanamide
CID 155035642
N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
CID 155056000
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide
CID 155047054
N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 155035378

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 155024684) is N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is IEHWCSOXQLXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N6O5/c1-4-28(44)39-27(32(46)43-17-15-42(2)16-18-43)20-22-11-13-26(25(35)19-22)40-31(45)30(23-9-7-5-6-8-10-23)41-33(47)34(36,37)24-12-14-29(48-3)38-21-24/h11-14,19,21,23,27,30H,4-10,15-18,20H2,1-3H3,(H,39,44)(H,40,45)(H,41,47).
What are the key properties of N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 674.77 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 155024684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).