[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone

C25H35FN4O — CID 110122223

IUPAC[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)C1
InChIInChI=1S/C25H35FN4O/c1-24(2,3)30-13-10-20(28-30)19-15-21(23(31)29-12-7-11-25(4,5)16-29)27-22(19)17-8-6-9-18(26)14-17/h6,8-10,13-14,19,21-22,27H,7,11-12,15-16H2,1-5H3/t19-,21+,22+/m1/s1
InChIKeyIQPKVDCCUIBSRB-HJNYFJLDSA-N
MW426.58 g/mol
LogP4.61
Rot. Bonds3

About [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone

[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 110122223) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID110122223
Molecular FormulaC25H35FN4O
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)C1
InChIInChI=1S/C25H35FN4O/c1-24(2,3)30-13-10-20(28-30)19-15-21(23(31)29-12-7-11-25(4,5)16-29)27-22(19)17-8-6-9-18(26)14-17/h6,8-10,13-14,19,21-22,27H,7,11-12,15-16H2,1-5H3/t19-,21+,22+/m1/s1
InChIKeyIQPKVDCCUIBSRB-HJNYFJLDSA-N
XLogP4.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076086
(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110122930
4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 86751925
(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 129457357
methyl 1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylate
CID 84588477
sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane
CID 171633028
1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012282
[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114651
(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
CID 86767337
2-(3-fluorophenyl)-N-(2-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 71881321
1-[(2S)-2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 7215318

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone (CID 110122223) is [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)C1.
What is the InChIKey of [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is IQPKVDCCUIBSRB-HJNYFJLDSA-N. The full InChI is InChI=1S/C25H35FN4O/c1-24(2,3)30-13-10-20(28-30)19-15-21(23(31)29-12-7-11-25(4,5)16-29)27-22(19)17-8-6-9-18(26)14-17/h6,8-10,13-14,19,21-22,27H,7,11-12,15-16H2,1-5H3/t19-,21+,22+/m1/s1.
What are the key properties of [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 426.58 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 110122223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).