(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide

C25H28F2N2O3S — CID 67435584

IUPAC(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide
SMILESO=C(Nc1ccc(C2CC2)cn1)[C@H](CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H28F2N2O3S/c26-22-12-15(13-23(22)27)11-21(17-3-6-19(7-4-17)33(31,32)20-8-9-20)25(30)29-24-10-5-18(14-28-24)16-1-2-16/h3-7,10,14-16,20-23H,1-2,8-9,11-13H2,(H,28,29,30)/t15?,21-,22-,23+/m1/s1
InChIKeyQAPYRXGIFDKCJX-DKUNTNTNSA-N
MW474.57 g/mol
LogP5.09
Rot. Bonds8

About (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide

(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide (PubChem CID 67435584) has the molecular formula C25H28F2N2O3S and a molecular weight of 474.57 g/mol. Its IUPAC name is (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide
PubChem CID67435584
Molecular FormulaC25H28F2N2O3S
Molecular Weight474.57 g/mol
Exact Mass474.18
IUPAC Name(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide
SMILESO=C(Nc1ccc(C2CC2)cn1)[C@H](CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H28F2N2O3S/c26-22-12-15(13-23(22)27)11-21(17-3-6-19(7-4-17)33(31,32)20-8-9-20)25(30)29-24-10-5-18(14-28-24)16-1-2-16/h3-7,10,14-16,20-23H,1-2,8-9,11-13H2,(H,28,29,30)/t15?,21-,22-,23+/m1/s1
InChIKeyQAPYRXGIFDKCJX-DKUNTNTNSA-N
XLogP5.09
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide?
The IUPAC name of (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide (CID 67435584) is (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide.
What is the SMILES notation for (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide?
The canonical SMILES for (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide is O=C(Nc1ccc(C2CC2)cn1)[C@H](CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide?
The InChIKey is QAPYRXGIFDKCJX-DKUNTNTNSA-N. The full InChI is InChI=1S/C25H28F2N2O3S/c26-22-12-15(13-23(22)27)11-21(17-3-6-19(7-4-17)33(31,32)20-8-9-20)25(30)29-24-10-5-18(14-28-24)16-1-2-16/h3-7,10,14-16,20-23H,1-2,8-9,11-13H2,(H,28,29,30)/t15?,21-,22-,23+/m1/s1.
What are the key properties of (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide?
(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide has a molecular weight of 474.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide is sourced from PubChem (CID 67435584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).