(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide

C21H22F5N5O3 — CID 177218327

IUPAC(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide
SMILESCOc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NNC(=O)c1nccc2[nH]cnc12
InChIInChI=1S/C14H15F5O2.C7H7N5O/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;8-12-7(13)6-5-4(1-2-9-6)10-3-11-5/h4-5,7,9H,6H2,1-3H3;1-3H,8H2,(H,10,11)(H,12,13)/t7?,9?,13-;/m1./s1
InChIKeyKPDBOBZFLMPUKS-LFKUHKJMSA-N
MW487.43 g/mol
LogP3.61
Rot. Bonds3

About (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide

(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide (PubChem CID 177218327) has the molecular formula C21H22F5N5O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide.

Molecular Properties

Compound Name(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide
PubChem CID177218327
Molecular FormulaC21H22F5N5O3
Molecular Weight487.43 g/mol
Exact Mass487.16
IUPAC Name(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide
SMILESCOc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NNC(=O)c1nccc2[nH]cnc12
InChIInChI=1S/C14H15F5O2.C7H7N5O/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;8-12-7(13)6-5-4(1-2-9-6)10-3-11-5/h4-5,7,9H,6H2,1-3H3;1-3H,8H2,(H,10,11)(H,12,13)/t7?,9?,13-;/m1./s1
InChIKeyKPDBOBZFLMPUKS-LFKUHKJMSA-N
XLogP3.61
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide?
The IUPAC name of (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide (CID 177218327) is (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide.
What is the SMILES notation for (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide?
The canonical SMILES for (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide is COc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NNC(=O)c1nccc2[nH]cnc12.
What is the InChIKey of (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide?
The InChIKey is KPDBOBZFLMPUKS-LFKUHKJMSA-N. The full InChI is InChI=1S/C14H15F5O2.C7H7N5O/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;8-12-7(13)6-5-4(1-2-9-6)10-3-11-5/h4-5,7,9H,6H2,1-3H3;1-3H,8H2,(H,10,11)(H,12,13)/t7?,9?,13-;/m1./s1.
What are the key properties of (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide?
(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide has a molecular weight of 487.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane;1H-imidazo[4,5-c]pyridine-4-carbohydrazide is sourced from PubChem (CID 177218327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).