(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

C25H28F3N5O5S — CID 59619289

IUPAC(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H28F3N5O5S/c1-32(2)22(34)13-33-12-16(11-30-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-3)23(35)31-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,6-7,9-10,13H2,1-3H3,(H,31,35)/t17-,18-,20-/m0/s1
InChIKeyDDENGJJSOJGYAJ-BJLQDIEVSA-N
MW567.59 g/mol
LogP2.40
Rot. Bonds8

About (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 59619289) has the molecular formula C25H28F3N5O5S and a molecular weight of 567.59 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID59619289
Molecular FormulaC25H28F3N5O5S
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H28F3N5O5S/c1-32(2)22(34)13-33-12-16(11-30-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-3)23(35)31-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,6-7,9-10,13H2,1-3H3,(H,31,35)/t17-,18-,20-/m0/s1
InChIKeyDDENGJJSOJGYAJ-BJLQDIEVSA-N
XLogP2.40
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 59619289) is (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is DDENGJJSOJGYAJ-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H28F3N5O5S/c1-32(2)22(34)13-33-12-16(11-30-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-3)23(35)31-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,6-7,9-10,13H2,1-3H3,(H,31,35)/t17-,18-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).