N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide

C25H30N4O3 — CID 11729761

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIInChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
InChIKeyNCYCUZLVAKSGIR-PKTZIBPZSA-N
MW434.54 g/mol
LogP3.38
Rot. Bonds10

About N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 11729761) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID11729761
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIInChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
InChIKeyNCYCUZLVAKSGIR-PKTZIBPZSA-N
XLogP3.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 11729761) is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide is N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is NCYCUZLVAKSGIR-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 11729761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).