N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide

C21H23F2N7O2 — CID 166858310

IUPACN-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)ncc2C(F)(F)CN)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H23F2N7O2/c1-30-11-26-19(29-30)13-4-3-5-15(18(13)32-2)27-16-8-17(28-20(31)12-6-7-12)25-9-14(16)21(22,23)10-24/h3-5,8-9,11-12H,6-7,10,24H2,1-2H3,(H2,25,27,28,31)
InChIKeyCRJWNIGYIIRYTD-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.03
Rot. Bonds8

About N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide

N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 166858310) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID166858310
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC NameN-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)ncc2C(F)(F)CN)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H23F2N7O2/c1-30-11-26-19(29-30)13-4-3-5-15(18(13)32-2)27-16-8-17(28-20(31)12-6-7-12)25-9-14(16)21(22,23)10-24/h3-5,8-9,11-12H,6-7,10,24H2,1-2H3,(H2,25,27,28,31)
InChIKeyCRJWNIGYIIRYTD-UHFFFAOYSA-N
XLogP3.03
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
N-[5-(2-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 162355155
N-[2-cyclopropyl-3-iodophosphanyl-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142335046
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide
CID 166798980
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 170209250
N-[4-[3-[1-[[6-(cyclopropanecarbonylamino)-4-[3-[1-[[6-(cyclopropanecarbonylamino)-3-(difluoromethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-3-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-5-[fluoro(phenyl)methyl]-2-pyridinyl]cyclopropanecarboxamide
CID 166858367
N-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]cyclopropanecarboxamide
CID 154663016
tert-butyl N-[(1R,2R)-2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
CID 166798922
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-2-(1-methylazetidin-3-yl)acetamide
CID 166798983

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide (CID 166858310) is N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)ncc2C(F)(F)CN)cccc1-c1ncn(C)n1.
What is the InChIKey of N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is CRJWNIGYIIRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-30-11-26-19(29-30)13-4-3-5-15(18(13)32-2)27-16-8-17(28-20(31)12-6-7-12)25-9-14(16)21(22,23)10-24/h3-5,8-9,11-12H,6-7,10,24H2,1-2H3,(H2,25,27,28,31).
What are the key properties of N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide?
N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 443.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 166858310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).