trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

C23H25F3N4O4S — CID 163489207

IUPACtrans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCOC1C[C@H](S(=O)(=O)c2ccc(-c3cc(C)nn3C)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F3N4O4S/c1-13-8-18(30(2)29-13)14-4-5-20(17(9-14)23(24,25)26)35(32,33)15-10-16(19(11-15)34-3)21(31)28-22(12-27)6-7-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,28,31)/t15-,16-,19?/m1/s1
InChIKeyCLCUETSKJODLIO-QNRNLVPOSA-N
MW510.54 g/mol
LogP3.15
Rot. Bonds6

About trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 163489207) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID163489207
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Nametrans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCOC1C[C@H](S(=O)(=O)c2ccc(-c3cc(C)nn3C)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F3N4O4S/c1-13-8-18(30(2)29-13)14-4-5-20(17(9-14)23(24,25)26)35(32,33)15-10-16(19(11-15)34-3)21(31)28-22(12-27)6-7-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,28,31)/t15-,16-,19?/m1/s1
InChIKeyCLCUETSKJODLIO-QNRNLVPOSA-N
XLogP3.15
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 163489207) is trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is COC1C[C@H](S(=O)(=O)c2ccc(-c3cc(C)nn3C)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is CLCUETSKJODLIO-QNRNLVPOSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-13-8-18(30(2)29-13)14-4-5-20(17(9-14)23(24,25)26)35(32,33)15-10-16(19(11-15)34-3)21(31)28-22(12-27)6-7-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,28,31)/t15-,16-,19?/m1/s1.
What are the key properties of trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 163489207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).