2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide

C21H25F2N3O3S — CID 67435318

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C21H25F2N3O3S/c1-26-9-8-20(25-26)24-21(27)17(10-13-11-18(22)19(23)12-13)14-2-4-15(5-3-14)30(28,29)16-6-7-16/h2-5,8-9,13,16-19H,6-7,10-12H2,1H3,(H,24,25,27)
InChIKeyFMDQRVAXXUOOJQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.55
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide

2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide (PubChem CID 67435318) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
PubChem CID67435318
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C21H25F2N3O3S/c1-26-9-8-20(25-26)24-21(27)17(10-13-11-18(22)19(23)12-13)14-2-4-15(5-3-14)30(28,29)16-6-7-16/h2-5,8-9,13,16-19H,6-7,10-12H2,1H3,(H,24,25,27)
InChIKeyFMDQRVAXXUOOJQ-UHFFFAOYSA-N
XLogP3.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide
CID 67433975
(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide
CID 67435584
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
CID 25013433
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]propanamide
CID 67435046
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-morpholin-4-yl-2H-1,3-thiazol-5-yl)propanamide
CID 67435360
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556681
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide (CID 67435318) is 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide is Cn1ccc(NC(=O)C(CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide?
The InChIKey is FMDQRVAXXUOOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-26-9-8-20(25-26)24-21(27)17(10-13-11-18(22)19(23)12-13)14-2-4-15(5-3-14)30(28,29)16-6-7-16/h2-5,8-9,13,16-19H,6-7,10-12H2,1H3,(H,24,25,27).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide?
2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide has a molecular weight of 437.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 67435318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).