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

C19H20ClN3O3 — CID 155261947

IUPAC(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCc1cnn(C23CC(NC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(C2)C3)c1
InChIInChI=1S/C19H20ClN3O3/c1-11-6-21-23(7-11)19-8-18(9-19,10-19)22-17(25)16-5-14(24)13-4-12(20)2-3-15(13)26-16/h2-4,6-7,14,16,24H,5,8-10H2,1H3,(H,22,25)/t14-,16+,18?,19?/m1/s1
InChIKeyATECHKGJIYEEKH-QNKPJDFZSA-N
MW373.84 g/mol
LogP2.48
Rot. Bonds3

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

(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155261947) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155261947
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCc1cnn(C23CC(NC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(C2)C3)c1
InChIInChI=1S/C19H20ClN3O3/c1-11-6-21-23(7-11)19-8-18(9-19,10-19)22-17(25)16-5-14(24)13-4-12(20)2-3-15(13)26-16/h2-4,6-7,14,16,24H,5,8-10H2,1H3,(H,22,25)/t14-,16+,18?,19?/m1/s1
InChIKeyATECHKGJIYEEKH-QNKPJDFZSA-N
XLogP2.48
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

(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
(2R,4R)-6-chloro-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279634
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(2R)-1-(trifluoromethoxy)propan-2-yl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279480
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclopentyl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279325
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279570
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 170549290
(2R,4R)-6-chloro-N-[3-[4-[(3R)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279310
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279711
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3S)-3-(trifluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279364
tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155716970
(2R,4R)-6-chloro-N-[3-[4-[3-(difluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728278
(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254518

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155261947) is (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is Cc1cnn(C23CC(NC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(C2)C3)c1.
What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is ATECHKGJIYEEKH-QNKPJDFZSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-11-6-21-23(7-11)19-8-18(9-19,10-19)22-17(25)16-5-14(24)13-4-12(20)2-3-15(13)26-16/h2-4,6-7,14,16,24H,5,8-10H2,1H3,(H,22,25)/t14-,16+,18?,19?/m1/s1.
What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155261947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).