N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide

C27H28F5N5O3 — CID 164514257

IUPACN-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
SMILESCCc1[nH]ncc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C27H28F5N5O3/c1-3-21-19(14-33-36-21)24(38)35-23(17-5-4-11-26(28,29)13-17)25(39)34-18-8-6-16(7-9-18)22-15(2)37(40)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)/t17-,23+/m1/s1
InChIKeyZGKGYGIDRXQYSM-HXOBKFHXSA-N
MW565.54 g/mol
LogP5.16
Rot. Bonds7

About N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide

N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide (PubChem CID 164514257) has the molecular formula C27H28F5N5O3 and a molecular weight of 565.54 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
PubChem CID164514257
Molecular FormulaC27H28F5N5O3
Molecular Weight565.54 g/mol
Exact Mass565.21
IUPAC NameN-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
SMILESCCc1[nH]ncc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C27H28F5N5O3/c1-3-21-19(14-33-36-21)24(38)35-23(17-5-4-11-26(28,29)13-17)25(39)34-18-8-6-16(7-9-18)22-15(2)37(40)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)/t17-,23+/m1/s1
InChIKeyZGKGYGIDRXQYSM-HXOBKFHXSA-N
XLogP5.16
TPSA113.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide (CID 164514257) is N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide is CCc1[nH]ncc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)[C@@H]1CCCC(F)(F)C1.
What is the InChIKey of N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide?
The InChIKey is ZGKGYGIDRXQYSM-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H28F5N5O3/c1-3-21-19(14-33-36-21)24(38)35-23(17-5-4-11-26(28,29)13-17)25(39)34-18-8-6-16(7-9-18)22-15(2)37(40)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)/t17-,23+/m1/s1.
What are the key properties of N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide has a molecular weight of 565.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 164514257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).