N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide

C29H38ClN5O3 — CID 67115149

IUPACN-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C29H38ClN5O3/c1-5-19(3)32-28(37)22-15-20(4)31-26(16-22)33-29(38)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)18(2)14-21/h6-7,14-16,19,23,25H,5,8-13,17H2,1-4H3,(H,32,37)(H,31,33,38)/t19?,25-/m1/s1
InChIKeyYCXJKGVLGXQFPR-OPEAARRCSA-N
MW540.11 g/mol
LogP4.47
Rot. Bonds8

About N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide

N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide (PubChem CID 67115149) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide
PubChem CID67115149
Molecular FormulaC29H38ClN5O3
Molecular Weight540.11 g/mol
Exact Mass539.27
IUPAC NameN-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C29H38ClN5O3/c1-5-19(3)32-28(37)22-15-20(4)31-26(16-22)33-29(38)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)18(2)14-21/h6-7,14-16,19,23,25H,5,8-13,17H2,1-4H3,(H,32,37)(H,31,33,38)/t19?,25-/m1/s1
InChIKeyYCXJKGVLGXQFPR-OPEAARRCSA-N
XLogP4.47
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide (CID 67115149) is N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide is CCC(C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.
What is the InChIKey of N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide?
The InChIKey is YCXJKGVLGXQFPR-OPEAARRCSA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-5-19(3)32-28(37)22-15-20(4)31-26(16-22)33-29(38)25-8-9-27(36)35(25)23-10-12-34(13-11-23)17-21-6-7-24(30)18(2)14-21/h6-7,14-16,19,23,25H,5,8-13,17H2,1-4H3,(H,32,37)(H,31,33,38)/t19?,25-/m1/s1.
What are the key properties of N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide?
N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 67115149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).