(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H22ClN5O4 — CID 163279476

IUPAC(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1ncc(-c2cnn(C34CC(NC(=O)[C@@H]5C[C@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1
InChIInChI=1S/C23H22ClN5O4/c1-32-21-25-6-13(7-26-21)14-8-27-29(9-14)23-10-22(11-23,12-23)28-20(31)19-5-17(30)16-4-15(24)2-3-18(16)33-19/h2-4,6-9,17,19,30H,5,10-12H2,1H3,(H,28,31)/t17-,19-,22?,23?/m0/s1
InChIKeyNBTOWZMPVXOBIQ-YILSLVNCSA-N
MW467.91 g/mol
LogP2.63
Rot. Bonds5

About (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163279476) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID163279476
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1ncc(-c2cnn(C34CC(NC(=O)[C@@H]5C[C@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1
InChIInChI=1S/C23H22ClN5O4/c1-32-21-25-6-13(7-26-21)14-8-27-29(9-14)23-10-22(11-23,12-23)28-20(31)19-5-17(30)16-4-15(24)2-3-18(16)33-19/h2-4,6-9,17,19,30H,5,10-12H2,1H3,(H,28,31)/t17-,19-,22?,23?/m0/s1
InChIKeyNBTOWZMPVXOBIQ-YILSLVNCSA-N
XLogP2.63
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-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 (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 163279476) is (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is COc1ncc(-c2cnn(C34CC(NC(=O)[C@@H]5C[C@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.
What is the InChIKey of (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is NBTOWZMPVXOBIQ-YILSLVNCSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-32-21-25-6-13(7-26-21)14-8-27-29(9-14)23-10-22(11-23,12-23)28-20(31)19-5-17(30)16-4-15(24)2-3-18(16)33-19/h2-4,6-9,17,19,30H,5,10-12H2,1H3,(H,28,31)/t17-,19-,22?,23?/m0/s1.
What are the key properties of (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163279476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).