(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

C22H25F2N3O — CID 45245777

IUPAC(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCc2cc(F)ccc2F)CN1C1Cc2ccccc2C1
InChIInChI=1S/C22H25F2N3O/c1-25-22(28)21-11-18(26-12-16-8-17(23)6-7-20(16)24)13-27(21)19-9-14-4-2-3-5-15(14)10-19/h2-8,18-19,21,26H,9-13H2,1H3,(H,25,28)/t18-,21+/m1/s1
InChIKeyKTYHNSGMDOCZGM-NQIIRXRSSA-N
MW385.46 g/mol
LogP2.41
Rot. Bonds5

About (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 45245777) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
PubChem CID45245777
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCc2cc(F)ccc2F)CN1C1Cc2ccccc2C1
InChIInChI=1S/C22H25F2N3O/c1-25-22(28)21-11-18(26-12-16-8-17(23)6-7-20(16)24)13-27(21)19-9-14-4-2-3-5-15(14)10-19/h2-8,18-19,21,26H,9-13H2,1H3,(H,25,28)/t18-,21+/m1/s1
InChIKeyKTYHNSGMDOCZGM-NQIIRXRSSA-N
XLogP2.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-[(3-chlorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45233557
(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45183133
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 29256708
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45214236
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45242634
(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29089077
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 118757474
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
CID 28634521

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide (CID 45245777) is (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NCc2cc(F)ccc2F)CN1C1Cc2ccccc2C1.
What is the InChIKey of (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KTYHNSGMDOCZGM-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-25-22(28)21-11-18(26-12-16-8-17(23)6-7-20(16)24)13-27(21)19-9-14-4-2-3-5-15(14)10-19/h2-8,18-19,21,26H,9-13H2,1H3,(H,25,28)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45245777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).