(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H27FN4O — CID 120925133

IUPAC(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2cccc(F)c2)C2CCCC2)cn1
InChIInChI=1S/C21H27FN4O/c1-25-14-16(10-24-25)19-11-23-12-20(19)21(27)26(18-7-2-3-8-18)13-15-5-4-6-17(22)9-15/h4-6,9-10,14,18-20,23H,2-3,7-8,11-13H2,1H3/t19-,20+/m1/s1
InChIKeyINNRNFQSACOJFS-UXHICEINSA-N
MW370.47 g/mol
LogP2.83
Rot. Bonds5

About (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120925133) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120925133
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2cccc(F)c2)C2CCCC2)cn1
InChIInChI=1S/C21H27FN4O/c1-25-14-16(10-24-25)19-11-23-12-20(19)21(27)26(18-7-2-3-8-18)13-15-5-4-6-17(22)9-15/h4-6,9-10,14,18-20,23H,2-3,7-8,11-13H2,1H3/t19-,20+/m1/s1
InChIKeyINNRNFQSACOJFS-UXHICEINSA-N
XLogP2.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931090
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120926114
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 166335762
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120922386

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120925133) is (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2cccc(F)c2)C2CCCC2)cn1.
What is the InChIKey of (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is INNRNFQSACOJFS-UXHICEINSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-25-14-16(10-24-25)19-11-23-12-20(19)21(27)26(18-7-2-3-8-18)13-15-5-4-6-17(22)9-15/h4-6,9-10,14,18-20,23H,2-3,7-8,11-13H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).