(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide

C23H27ClN4O — CID 51584917

IUPAC(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide
SMILESCc1ccc(C)c([C@@H](NC(=O)C[C@H](C)n2nc(C)c(Cl)c2C)c2ccncc2)c1
InChIInChI=1S/C23H27ClN4O/c1-14-6-7-15(2)20(12-14)23(19-8-10-25-11-9-19)26-21(29)13-16(3)28-18(5)22(24)17(4)27-28/h6-12,16,23H,13H2,1-5H3,(H,26,29)/t16-,23-/m0/s1
InChIKeyGEWSFMRZMMIORZ-HJPURHCSSA-N
MW410.95 g/mol
LogP5.02
Rot. Bonds6

About (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide

(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide (PubChem CID 51584917) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide
PubChem CID51584917
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide
SMILESCc1ccc(C)c([C@@H](NC(=O)C[C@H](C)n2nc(C)c(Cl)c2C)c2ccncc2)c1
InChIInChI=1S/C23H27ClN4O/c1-14-6-7-15(2)20(12-14)23(19-8-10-25-11-9-19)26-21(29)13-16(3)28-18(5)22(24)17(4)27-28/h6-12,16,23H,13H2,1-5H3,(H,26,29)/t16-,23-/m0/s1
InChIKeyGEWSFMRZMMIORZ-HJPURHCSSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide?
The IUPAC name of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide (CID 51584917) is (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide.
What is the SMILES notation for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide?
The canonical SMILES for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide is Cc1ccc(C)c([C@@H](NC(=O)C[C@H](C)n2nc(C)c(Cl)c2C)c2ccncc2)c1.
What is the InChIKey of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide?
The InChIKey is GEWSFMRZMMIORZ-HJPURHCSSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-14-6-7-15(2)20(12-14)23(19-8-10-25-11-9-19)26-21(29)13-16(3)28-18(5)22(24)17(4)27-28/h6-12,16,23H,13H2,1-5H3,(H,26,29)/t16-,23-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide?
(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide has a molecular weight of 410.95 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide is sourced from PubChem (CID 51584917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).