5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide

C27H27Cl2F2N7O5 — CID 174084472

IUPAC5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC(C(C)O)[C@H](OC)C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)[C@@H]1O
InChIInChI=1S/C27H27Cl2F2N7O5/c1-11(39)23-24(42-4)21(37-10-13(8-34-37)15-5-6-16(29)19(31)18(15)30)22(40)25(43-23)26-35-12(2)36-38(26)17-7-14(28)9-33-20(17)27(41)32-3/h5-11,21-25,39-40H,1-4H3,(H,32,41)/t11?,21?,22-,23?,24+,25+/m0/s1
InChIKeyVBTFIEJVMKBPFC-VTLAQAAQSA-N
MW638.46 g/mol
LogP3.22
Rot. Bonds7

About 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide

5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 174084472) has the molecular formula C27H27Cl2F2N7O5 and a molecular weight of 638.46 g/mol. Its IUPAC name is 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID174084472
Molecular FormulaC27H27Cl2F2N7O5
Molecular Weight638.46 g/mol
Exact Mass637.14
IUPAC Name5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC(C(C)O)[C@H](OC)C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)[C@@H]1O
InChIInChI=1S/C27H27Cl2F2N7O5/c1-11(39)23-24(42-4)21(37-10-13(8-34-37)15-5-6-16(29)19(31)18(15)30)22(40)25(43-23)26-35-12(2)36-38(26)17-7-14(28)9-33-20(17)27(41)32-3/h5-11,21-25,39-40H,1-4H3,(H,32,41)/t11?,21?,22-,23?,24+,25+/m0/s1
InChIKeyVBTFIEJVMKBPFC-VTLAQAAQSA-N
XLogP3.22
TPSA149.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

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US11267811, Example 65
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US11267811, Example A10
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US11267811, Example A62
CID 138517023
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 155157034
(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol
CID 164563071
(2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
CID 164563131
(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 168949608
(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 168949629
2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile
CID 168949646
5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
CID 168949648
(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
CID 168949670

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide (CID 174084472) is 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC(C(C)O)[C@H](OC)C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)[C@@H]1O.
What is the InChIKey of 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is VBTFIEJVMKBPFC-VTLAQAAQSA-N. The full InChI is InChI=1S/C27H27Cl2F2N7O5/c1-11(39)23-24(42-4)21(37-10-13(8-34-37)15-5-6-16(29)19(31)18(15)30)22(40)25(43-23)26-35-12(2)36-38(26)17-7-14(28)9-33-20(17)27(41)32-3/h5-11,21-25,39-40H,1-4H3,(H,32,41)/t11?,21?,22-,23?,24+,25+/m0/s1.
What are the key properties of 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?
5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 638.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 174084472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).