(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide

C22H23ClFN5O2 — CID 163269630

IUPAC(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1
InChIInChI=1S/C22H23ClFN5O2/c1-11-20(12(2)28-27-11)18-6-7-19(26-18)22(31)29-9-8-15(13(29)3)21(30)25-14-4-5-17(24)16(23)10-14/h4-7,10,13,15,26H,8-9H2,1-3H3,(H,25,30)(H,27,28)/t13-,15-/m0/s1
InChIKeyNCBJBVZYWLQUJK-ZFWWWQNUSA-N
MW443.91 g/mol
LogP4.30
Rot. Bonds4

About (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide (PubChem CID 163269630) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
PubChem CID163269630
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1
InChIInChI=1S/C22H23ClFN5O2/c1-11-20(12(2)28-27-11)18-6-7-19(26-18)22(31)29-9-8-15(13(29)3)21(30)25-14-4-5-17(24)16(23)10-14/h4-7,10,13,15,26H,8-9H2,1-3H3,(H,25,30)(H,27,28)/t13-,15-/m0/s1
InChIKeyNCBJBVZYWLQUJK-ZFWWWQNUSA-N
XLogP4.30
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269666
(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 163269761
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
CID 155717851
N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
CID 4776990
2-N-(3-chloro-4-fluorophenyl)-1-N-(4-chloro-2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143094
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269811
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide (CID 163269630) is (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1.
What is the InChIKey of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?
The InChIKey is NCBJBVZYWLQUJK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-11-20(12(2)28-27-11)18-6-7-19(26-18)22(31)29-9-8-15(13(29)3)21(30)25-14-4-5-17(24)16(23)10-14/h4-7,10,13,15,26H,8-9H2,1-3H3,(H,25,30)(H,27,28)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?
(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163269630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).