1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one

C23H28ClF2N3O — CID 89265647

IUPAC1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C23H28ClF2N3O/c1-3-5-15(2)23(30)28-11-10-18(14-28)29(17-8-9-21(27)19(24)12-17)13-16-6-4-7-20(25)22(16)26/h4,6-9,12,15,18H,3,5,10-11,13-14,27H2,1-2H3/t15?,18-/m0/s1
InChIKeyRPYQKVWGXDBSJP-PKHIMPSTSA-N
MW435.95 g/mol
LogP5.24
Rot. Bonds7

About 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one

1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one (PubChem CID 89265647) has the molecular formula C23H28ClF2N3O and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
PubChem CID89265647
Molecular FormulaC23H28ClF2N3O
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C23H28ClF2N3O/c1-3-5-15(2)23(30)28-11-10-18(14-28)29(17-8-9-21(27)19(24)12-17)13-16-6-4-7-20(25)22(16)26/h4,6-9,12,15,18H,3,5,10-11,13-14,27H2,1-2H3/t15?,18-/m0/s1
InChIKeyRPYQKVWGXDBSJP-PKHIMPSTSA-N
XLogP5.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one (CID 89265647) is 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one?
The InChIKey is RPYQKVWGXDBSJP-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H28ClF2N3O/c1-3-5-15(2)23(30)28-11-10-18(14-28)29(17-8-9-21(27)19(24)12-17)13-16-6-4-7-20(25)22(16)26/h4,6-9,12,15,18H,3,5,10-11,13-14,27H2,1-2H3/t15?,18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one?
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one has a molecular weight of 435.95 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 89265647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).