(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide

C21H29N5O3 — CID 162629062

IUPAC(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide
SMILESCc1cccnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CCn2cccn2)C1
InChIInChI=1S/C21H29N5O3/c1-15-4-2-9-22-17(15)7-11-23-21(29)16-5-6-19(27)18(14-16)25-20(28)8-13-26-12-3-10-24-26/h2-4,9-10,12,16,18-19,27H,5-8,11,13-14H2,1H3,(H,23,29)(H,25,28)/t16-,18+,19+/m0/s1
InChIKeyNZWYLTRFZBMIQQ-QXAKKESOSA-N
MW399.50 g/mol
LogP0.98
Rot. Bonds8

About (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide

(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide (PubChem CID 162629062) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide
PubChem CID162629062
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide
SMILESCc1cccnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CCn2cccn2)C1
InChIInChI=1S/C21H29N5O3/c1-15-4-2-9-22-17(15)7-11-23-21(29)16-5-6-19(27)18(14-16)25-20(28)8-13-26-12-3-10-24-26/h2-4,9-10,12,16,18-19,27H,5-8,11,13-14H2,1H3,(H,23,29)(H,25,28)/t16-,18+,19+/m0/s1
InChIKeyNZWYLTRFZBMIQQ-QXAKKESOSA-N
XLogP0.98
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyrazol-1-ylethyl)cyclohexane-1-carboxamide
CID 135105960
(1S,3S,4S)-3-hydroxy-4-(3-pyrazol-1-ylpropanoylamino)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 155912192
4-[2-(3-methyl-2-pyridinyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016458
N-[(1R,2R,5S)-2-hydroxy-5-(2-pyridin-2-ylethylcarbamoyl)cyclohexyl]-2-(methylamino)pyridine-3-carboxamide
CID 155497399
N-(2-aminocyclopropyl)-3-pyrazol-1-ylpropanamide
CID 43593652
(1S,3S,4S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxy-N-(3-pyrazol-1-ylpropyl)cyclopentane-1-carboxamide
CID 157015089
N-cyclopropyl-3-pyrazol-1-ylpropanamide
CID 60706933
3-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784343
N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide
CID 47036492
N-[(1S,2S,4S)-2-hydroxy-4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyridine-2-carboxamide
CID 157014672
4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784513
N-[(S)-cyclopropyl-(3-methyl-2-pyridinyl)methyl]-4-pyrazol-1-ylbutanamide
CID 125160409

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide (CID 162629062) is (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide is Cc1cccnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CCn2cccn2)C1.
What is the InChIKey of (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide?
The InChIKey is NZWYLTRFZBMIQQ-QXAKKESOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-4-2-9-22-17(15)7-11-23-21(29)16-5-6-19(27)18(14-16)25-20(28)8-13-26-12-3-10-24-26/h2-4,9-10,12,16,18-19,27H,5-8,11,13-14H2,1H3,(H,23,29)(H,25,28)/t16-,18+,19+/m0/s1.
What are the key properties of (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide?
(1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-hydroxy-N-[2-(3-methyl-2-pyridinyl)ethyl]-3-(3-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 162629062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).