N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium

C43H43F6N8O8S2+ — CID 162588202

IUPACN-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)CC1C1(NC2(C#[N+]CO[C@H]3C[C@@H](S(=O)(=O)c4ccc(-c5ccn[nH]5)cc4C(F)(F)F)C[C@@H]3C(=O)NC3(C#N)CC3)CC2)CO1
InChIInChI=1S/C43H42F6N8O8S2/c1-63-35-19-27(67(61,62)37-5-3-25(33-7-13-53-56-33)15-31(37)43(47,48)49)17-29(35)41(22-65-41)57-40(10-11-40)21-51-23-64-34-18-26(16-28(34)38(58)54-39(20-50)8-9-39)66(59,60)36-4-2-24(32-6-12-52-55-32)14-30(36)42(44,45)46/h2-7,12-15,26-29,34-35,57H,8-11,16-19,22-23H2,1H3,(H2-,52,53,54,55,56,58)/p+1/t26-,27?,28-,29?,34-,35+,41?/m0/s1
InChIKeyGSECKMVMMZZNMA-HYJLFENHSA-O
MW977.99 g/mol
LogP6.02
Rot. Bonds14

About N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium

N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium (PubChem CID 162588202) has the molecular formula C43H43F6N8O8S2+ and a molecular weight of 977.99 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium
PubChem CID162588202
Molecular FormulaC43H43F6N8O8S2+
Molecular Weight977.99 g/mol
Exact Mass977.25
IUPAC NameN-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)CC1C1(NC2(C#[N+]CO[C@H]3C[C@@H](S(=O)(=O)c4ccc(-c5ccn[nH]5)cc4C(F)(F)F)C[C@@H]3C(=O)NC3(C#N)CC3)CC2)CO1
InChIInChI=1S/C43H42F6N8O8S2/c1-63-35-19-27(67(61,62)37-5-3-25(33-7-13-53-56-33)15-31(37)43(47,48)49)17-29(35)41(22-65-41)57-40(10-11-40)21-51-23-64-34-18-26(16-28(34)38(58)54-39(20-50)8-9-39)66(59,60)36-4-2-24(32-6-12-52-55-32)14-30(36)42(44,45)46/h2-7,12-15,26-29,34-35,57H,8-11,16-19,22-23H2,1H3,(H2-,52,53,54,55,56,58)/p+1/t26-,27?,28-,29?,34-,35+,41?/m0/s1
InChIKeyGSECKMVMMZZNMA-HYJLFENHSA-O
XLogP6.02
TPSA225.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.99
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium with MolForge

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70192383
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70195216
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 158618493
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 159181775
trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 163489207
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 59619500
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
CID 59619256
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160713429
trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 162562284
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium?
The IUPAC name of N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium (CID 162588202) is N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium.
What is the SMILES notation for N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium?
The canonical SMILES for N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium is CO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)CC1C1(NC2(C#[N+]CO[C@H]3C[C@@H](S(=O)(=O)c4ccc(-c5ccn[nH]5)cc4C(F)(F)F)C[C@@H]3C(=O)NC3(C#N)CC3)CC2)CO1.
What is the InChIKey of N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium?
The InChIKey is GSECKMVMMZZNMA-HYJLFENHSA-O. The full InChI is InChI=1S/C43H42F6N8O8S2/c1-63-35-19-27(67(61,62)37-5-3-25(33-7-13-53-56-33)15-31(37)43(47,48)49)17-29(35)41(22-65-41)57-40(10-11-40)21-51-23-64-34-18-26(16-28(34)38(58)54-39(20-50)8-9-39)66(59,60)36-4-2-24(32-6-12-52-55-32)14-30(36)42(44,45)46/h2-7,12-15,26-29,34-35,57H,8-11,16-19,22-23H2,1H3,(H2-,52,53,54,55,56,58)/p+1/t26-,27?,28-,29?,34-,35+,41?/m0/s1.
What are the key properties of N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium?
N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium has a molecular weight of 977.99 g/mol, XLogP of 6.02, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxymethyl]-1-[[2-[(1R,2R)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxiran-2-yl]amino]cyclopropane-1-carbonitrilium is sourced from PubChem (CID 162588202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).