1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C34H34ClF2N3O4S — CID 153445437

IUPAC1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@H]1CCN(C(=O)[C@@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C34H34ClF2N3O4S/c35-25-12-7-22(8-13-25)21-5-10-24(11-6-21)34(36,37)32(33(41)40-18-17-26(38)20-40)31-29-15-14-28(44-27-3-1-2-4-27)19-23(29)9-16-30(31)45(39,42)43/h5-16,19,26-27,32H,1-4,17-18,20,38H2,(H2,39,42,43)/t26-,32+/m0/s1
InChIKeyBZPITXVFVLZMRO-XYFQYJLHSA-N
MW654.18 g/mol
LogP6.56
Rot. Bonds8

About 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 153445437) has the molecular formula C34H34ClF2N3O4S and a molecular weight of 654.18 g/mol. Its IUPAC name is 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound Name1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID153445437
Molecular FormulaC34H34ClF2N3O4S
Molecular Weight654.18 g/mol
Exact Mass653.19
IUPAC Name1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@H]1CCN(C(=O)[C@@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C34H34ClF2N3O4S/c35-25-12-7-22(8-13-25)21-5-10-24(11-6-21)34(36,37)32(33(41)40-18-17-26(38)20-40)31-29-15-14-28(44-27-3-1-2-4-27)19-23(29)9-16-30(31)45(39,42)43/h5-16,19,26-27,32H,1-4,17-18,20,38H2,(H2,39,42,43)/t26-,32+/m0/s1
InChIKeyBZPITXVFVLZMRO-XYFQYJLHSA-N
XLogP6.56
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.18
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 153445437) is 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is N[C@H]1CCN(C(=O)[C@@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is BZPITXVFVLZMRO-XYFQYJLHSA-N. The full InChI is InChI=1S/C34H34ClF2N3O4S/c35-25-12-7-22(8-13-25)21-5-10-24(11-6-21)34(36,37)32(33(41)40-18-17-26(38)20-40)31-29-15-14-28(44-27-3-1-2-4-27)19-23(29)9-16-30(31)45(39,42)43/h5-16,19,26-27,32H,1-4,17-18,20,38H2,(H2,39,42,43)/t26-,32+/m0/s1.
What are the key properties of 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 654.18 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 153445437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).