(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide

C21H28ClN5O3 — CID 175470657

IUPAC(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1
InChIInChI=1S/C21H28ClN5O3/c1-13(29)25-15-6-4-5-14(9-15)21(30)26-20-10-16(18(22)12-23-20)17-11-24-27-19(17)7-2-3-8-28/h10-12,14-15,28H,2-9H2,1H3,(H,24,27)(H,25,29)(H,23,26,30)/t14-,15?/m1/s1
InChIKeyFZFPAKGNEMHQAH-GICMACPYSA-N
MW433.94 g/mol
LogP3.07
Rot. Bonds8

About (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide

(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 175470657) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID175470657
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1
InChIInChI=1S/C21H28ClN5O3/c1-13(29)25-15-6-4-5-14(9-15)21(30)26-20-10-16(18(22)12-23-20)17-11-24-27-19(17)7-2-3-8-28/h10-12,14-15,28H,2-9H2,1H3,(H,24,27)(H,25,29)(H,23,26,30)/t14-,15?/m1/s1
InChIKeyFZFPAKGNEMHQAH-GICMACPYSA-N
XLogP3.07
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
(1S)-3-acetamido-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470626
(1R)-3-acetamido-N-[5-chloro-4-(6-hydroxy-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470617
1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
CID 166848870
cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide
CID 156779861
3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
CID 166848900
3-acetamido-N-[5-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470632
tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate
CID 163864981
cis-(1S,3R)-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]-3-[[(2S)-2-hydroxypropyl]amino]cyclohexane-1-carboxamide
CID 175105950
(3R)-N-[(3S)-3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl]oxolane-3-carboxamide
CID 138510420
cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 156779839
N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(propanoylamino)cyclohexane-1-carboxamide
CID 156630268

Frequently Asked Questions

What is the IUPAC name of (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide (CID 175470657) is (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide is CC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1.
What is the InChIKey of (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is FZFPAKGNEMHQAH-GICMACPYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-13(29)25-15-6-4-5-14(9-15)21(30)26-20-10-16(18(22)12-23-20)17-11-24-27-19(17)7-2-3-8-28/h10-12,14-15,28H,2-9H2,1H3,(H,24,27)(H,25,29)(H,23,26,30)/t14-,15?/m1/s1.
What are the key properties of (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide?
(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 175470657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).