(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C24H27F3N4O2 — CID 172549738

IUPAC(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1)C(=O)NC1CCc2c1cc(F)c(N)c2F
InChIInChI=1S/C24H27F3N4O2/c1-12(23(32)31-19-7-6-16-17(19)10-18(26)22(28)21(16)27)30-24(33)20-9-14(11-29-20)8-13-2-4-15(25)5-3-13/h2-5,10,12,14,19-20,29H,6-9,11,28H2,1H3,(H,30,33)(H,31,32)/t12-,14-,19?,20+/m0/s1
InChIKeyRBRNSVLVCSZEFV-VTOUFDLNSA-N
MW460.50 g/mol
LogP2.52
Rot. Bonds6

About (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 172549738) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID172549738
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1)C(=O)NC1CCc2c1cc(F)c(N)c2F
InChIInChI=1S/C24H27F3N4O2/c1-12(23(32)31-19-7-6-16-17(19)10-18(26)22(28)21(16)27)30-24(33)20-9-14(11-29-20)8-13-2-4-15(25)5-3-13/h2-5,10,12,14,19-20,29H,6-9,11,28H2,1H3,(H,30,33)(H,31,32)/t12-,14-,19?,20+/m0/s1
InChIKeyRBRNSVLVCSZEFV-VTOUFDLNSA-N
XLogP2.52
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 172549738) is (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H](Cc2ccc(F)cc2)CN1)C(=O)NC1CCc2c1cc(F)c(N)c2F.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RBRNSVLVCSZEFV-VTOUFDLNSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-12(23(32)31-19-7-6-16-17(19)10-18(26)22(28)21(16)27)30-24(33)20-9-14(11-29-20)8-13-2-4-15(25)5-3-13/h2-5,10,12,14,19-20,29H,6-9,11,28H2,1H3,(H,30,33)(H,31,32)/t12-,14-,19?,20+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(5-amino-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172549738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).