(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide

C24H27F3N4O4S — CID 59619223

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
SMILESCC(C)O[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-14(2)35-20-10-17(9-18(20)22(32)30-23(13-28)6-7-23)36(33,34)21-5-4-15(8-19(21)24(25,26)27)16-11-29-31(3)12-16/h4-5,8,11-12,14,17-18,20H,6-7,9-10H2,1-3H3,(H,30,32)/t17-,18-,20-/m1/s1
InChIKeyISPMVYZHIZMFAY-QWFCFKBJSA-N
MW524.57 g/mol
LogP3.62
Rot. Bonds7

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide (PubChem CID 59619223) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
PubChem CID59619223
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
SMILESCC(C)O[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-14(2)35-20-10-17(9-18(20)22(32)30-23(13-28)6-7-23)36(33,34)21-5-4-15(8-19(21)24(25,26)27)16-11-29-31(3)12-16/h4-5,8,11-12,14,17-18,20H,6-7,9-10H2,1-3H3,(H,30,32)/t17-,18-,20-/m1/s1
InChIKeyISPMVYZHIZMFAY-QWFCFKBJSA-N
XLogP3.62
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide (CID 59619223) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide is CC(C)O[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The InChIKey is ISPMVYZHIZMFAY-QWFCFKBJSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-14(2)35-20-10-17(9-18(20)22(32)30-23(13-28)6-7-23)36(33,34)21-5-4-15(8-19(21)24(25,26)27)16-11-29-31(3)12-16/h4-5,8,11-12,14,17-18,20H,6-7,9-10H2,1-3H3,(H,30,32)/t17-,18-,20-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).