(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H22F2N4O — CID 120935641

IUPAC(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccccc2)CC(F)F)cn1
InChIInChI=1S/C18H22F2N4O/c1-23-11-14(7-22-23)15-8-21-9-16(15)18(25)24(12-17(19)20)10-13-5-3-2-4-6-13/h2-7,11,15-17,21H,8-10,12H2,1H3/t15-,16+/m1/s1
InChIKeyNRKSMQKRZKVGKJ-CVEARBPZSA-N
MW348.40 g/mol
LogP2.02
Rot. Bonds6

About (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120935641) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120935641
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccccc2)CC(F)F)cn1
InChIInChI=1S/C18H22F2N4O/c1-23-11-14(7-22-23)15-8-21-9-16(15)18(25)24(12-17(19)20)10-13-5-3-2-4-6-13/h2-7,11,15-17,21H,8-10,12H2,1H3/t15-,16+/m1/s1
InChIKeyNRKSMQKRZKVGKJ-CVEARBPZSA-N
XLogP2.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 120925137
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120941691
cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95145046
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120935641) is (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccccc2)CC(F)F)cn1.
What is the InChIKey of (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NRKSMQKRZKVGKJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-23-11-14(7-22-23)15-8-21-9-16(15)18(25)24(12-17(19)20)10-13-5-3-2-4-6-13/h2-7,11,15-17,21H,8-10,12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120935641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).