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

C32H41F3N6O4 — CID 164828774

IUPACN-[(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
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H41F3N6O4/c1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23/h9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t26-,28+/m1/s1
InChIKeyQGKFDJGRZUHLEF-IAPPQJPRSA-N
MW630.71 g/mol
LogP3.23
Rot. Bonds11

About 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

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 (PubChem CID 164828774) has the molecular formula C32H41F3N6O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID164828774
Molecular FormulaC32H41F3N6O4
Molecular Weight630.71 g/mol
Exact Mass630.31
IUPAC NameN-[(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
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H41F3N6O4/c1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23/h9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t26-,28+/m1/s1
InChIKeyQGKFDJGRZUHLEF-IAPPQJPRSA-N
XLogP3.23
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is QGKFDJGRZUHLEF-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H41F3N6O4/c1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23/h9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t26-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.71 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164828774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).