trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide

C19H21F3N4O2 — CID 68829649

IUPACtrans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](C(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C19H21F3N4O2/c20-14-7-16(22)17(8-15(14)21)25-19(28)11-3-4-12(6-11)24-10-18(27)26-5-1-2-13(26)9-23/h7-8,11-13,24H,1-6,10H2,(H,25,28)/t11-,12-,13-/m0/s1
InChIKeyKBBGRBQHFLJXQS-AVGNSLFASA-N
MW394.40 g/mol
LogP2.32
Rot. Bonds5

About trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide

trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide (PubChem CID 68829649) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
PubChem CID68829649
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Nametrans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](C(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C19H21F3N4O2/c20-14-7-16(22)17(8-15(14)21)25-19(28)11-3-4-12(6-11)24-10-18(27)26-5-1-2-13(26)9-23/h7-8,11-13,24H,1-6,10H2,(H,25,28)/t11-,12-,13-/m0/s1
InChIKeyKBBGRBQHFLJXQS-AVGNSLFASA-N
XLogP2.32
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11588381
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21109971
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
CID 11717646
2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
CID 20754679
1-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]pyrrolidine-3-carboxamide
CID 10090880
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
1-[[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]cyclopentyl]methyl]pyrrole-2-carbonitrile
CID 18453339
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide (CID 68829649) is trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide is N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](C(=O)Nc2cc(F)c(F)cc2F)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide?
The InChIKey is KBBGRBQHFLJXQS-AVGNSLFASA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-14-7-16(22)17(8-15(14)21)25-19(28)11-3-4-12(6-11)24-10-18(27)26-5-1-2-13(26)9-23/h7-8,11-13,24H,1-6,10H2,(H,25,28)/t11-,12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 68829649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).