N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H26F5N5O3 — CID 164514409

IUPACN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H26F5N5O3/c1-15-21(19(26(29,30)31)10-13-36(15)39)16-5-7-18(8-6-16)33-24(38)22(17-4-3-11-25(27,28)14-17)34-23(37)20-9-12-32-35(20)2/h5-10,12-13,17,22H,3-4,11,14H2,1-2H3,(H,33,38)(H,34,37)/t17-,22-/m0/s1
InChIKeyWORBTSZQRFYMOO-JTSKRJEESA-N
MW551.52 g/mol
LogP4.61
Rot. Bonds6

About N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514409) has the molecular formula C26H26F5N5O3 and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514409
Molecular FormulaC26H26F5N5O3
Molecular Weight551.52 g/mol
Exact Mass551.20
IUPAC NameN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H26F5N5O3/c1-15-21(19(26(29,30)31)10-13-36(15)39)16-5-7-18(8-6-16)33-24(38)22(17-4-3-11-25(27,28)14-17)34-23(37)20-9-12-32-35(20)2/h5-10,12-13,17,22H,3-4,11,14H2,1-2H3,(H,33,38)(H,34,37)/t17-,22-/m0/s1
InChIKeyWORBTSZQRFYMOO-JTSKRJEESA-N
XLogP4.61
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514409) is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WORBTSZQRFYMOO-JTSKRJEESA-N. The full InChI is InChI=1S/C26H26F5N5O3/c1-15-21(19(26(29,30)31)10-13-36(15)39)16-5-7-18(8-6-16)33-24(38)22(17-4-3-11-25(27,28)14-17)34-23(37)20-9-12-32-35(20)2/h5-10,12-13,17,22H,3-4,11,14H2,1-2H3,(H,33,38)(H,34,37)/t17-,22-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).