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

C25H28F3N5O5S — CID 59619245

IUPAC(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCCNC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H28F3N5O5S/c1-3-30-22(34)13-33-12-16(11-31-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-2)23(35)32-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,3,6-7,9-10,13H2,1-2H3,(H,30,34)(H,32,35)/t17-,18-,20-/m0/s1
InChIKeyPSVUUNLPNZPXJS-BJLQDIEVSA-N
MW567.59 g/mol
LogP2.44
Rot. Bonds9

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

(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 59619245) 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-(ethylamino)-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-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID59619245
Molecular FormulaC25H28F3N5O5S
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCCNC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H28F3N5O5S/c1-3-30-22(34)13-33-12-16(11-31-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-2)23(35)32-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,3,6-7,9-10,13H2,1-2H3,(H,30,34)(H,32,35)/t17-,18-,20-/m0/s1
InChIKeyPSVUUNLPNZPXJS-BJLQDIEVSA-N
XLogP2.44
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-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-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 59619245) is (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is CCNC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is PSVUUNLPNZPXJS-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H28F3N5O5S/c1-3-30-22(34)13-33-12-16(11-31-33)15-4-5-21(19(8-15)25(26,27)28)39(36,37)17-9-18(20(10-17)38-2)23(35)32-24(14-29)6-7-24/h4-5,8,11-12,17-18,20H,3,6-7,9-10,13H2,1-2H3,(H,30,34)(H,32,35)/t17-,18-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-[2-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 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-(ethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).