(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

C22H28ClN5O3 — CID 175470617

IUPAC(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
SMILESCC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4O)c(Cl)cn2)C1
InChIInChI=1S/C22H28ClN5O3/c1-12(29)26-14-6-4-5-13(7-14)20(30)27-19-8-15(17(23)11-24-19)16-10-25-28-18(16)9-22(2,3)21(28)31/h8,10-11,13-14,21,31H,4-7,9H2,1-3H3,(H,26,29)(H,24,27,30)/t13-,14?,21?/m1/s1
InChIKeySLBMMPZICNYISW-QQKMHPFRSA-N
MW445.95 g/mol
LogP3.31
Rot. Bonds4

About (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

(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 (PubChem CID 175470617) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175470617
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name(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
SMILESCC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4O)c(Cl)cn2)C1
InChIInChI=1S/C22H28ClN5O3/c1-12(29)26-14-6-4-5-13(7-14)20(30)27-19-8-15(17(23)11-24-19)16-10-25-28-18(16)9-22(2,3)21(28)31/h8,10-11,13-14,21,31H,4-7,9H2,1-3H3,(H,26,29)(H,24,27,30)/t13-,14?,21?/m1/s1
InChIKeySLBMMPZICNYISW-QQKMHPFRSA-N
XLogP3.31
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4O)c(Cl)cn2)C1.
What is the InChIKey of (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?
The InChIKey is SLBMMPZICNYISW-QQKMHPFRSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-12(29)26-14-6-4-5-13(7-14)20(30)27-19-8-15(17(23)11-24-19)16-10-25-28-18(16)9-22(2,3)21(28)31/h8,10-11,13-14,21,31H,4-7,9H2,1-3H3,(H,26,29)(H,24,27,30)/t13-,14?,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.95 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175470617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).