N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide

C29H36N6O2 — CID 178157748

IUPACN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide
SMILESCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cccc(N3CCCC(c4cccnc4)C3)c2)cn1
InChIInChI=1S/C29H36N6O2/c1-34-20-25(18-31-34)32-29(37)27(15-21-7-2-3-8-21)33-28(36)22-9-4-12-26(16-22)35-14-6-11-24(19-35)23-10-5-13-30-17-23/h4-5,9-10,12-13,16-18,20-21,24,27H,2-3,6-8,11,14-15,19H2,1H3,(H,32,37)(H,33,36)/t24?,27-/m0/s1
InChIKeyJBGWXVGNPLICKD-WKDCXCOVSA-N
MW500.65 g/mol
LogP4.52
Rot. Bonds8

About N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide

N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide (PubChem CID 178157748) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide
PubChem CID178157748
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide
SMILESCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cccc(N3CCCC(c4cccnc4)C3)c2)cn1
InChIInChI=1S/C29H36N6O2/c1-34-20-25(18-31-34)32-29(37)27(15-21-7-2-3-8-21)33-28(36)22-9-4-12-26(16-22)35-14-6-11-24(19-35)23-10-5-13-30-17-23/h4-5,9-10,12-13,16-18,20-21,24,27H,2-3,6-8,11,14-15,19H2,1H3,(H,32,37)(H,33,36)/t24?,27-/m0/s1
InChIKeyJBGWXVGNPLICKD-WKDCXCOVSA-N
XLogP4.52
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide (CID 178157748) is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide is Cn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cccc(N3CCCC(c4cccnc4)C3)c2)cn1.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide?
The InChIKey is JBGWXVGNPLICKD-WKDCXCOVSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-34-20-25(18-31-34)32-29(37)27(15-21-7-2-3-8-21)33-28(36)22-9-4-12-26(16-22)35-14-6-11-24(19-35)23-10-5-13-30-17-23/h4-5,9-10,12-13,16-18,20-21,24,27H,2-3,6-8,11,14-15,19H2,1H3,(H,32,37)(H,33,36)/t24?,27-/m0/s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide?
N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide has a molecular weight of 500.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-(3-pyridin-3-ylpiperidin-1-yl)benzamide is sourced from PubChem (CID 178157748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).