N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C21H20F2N8O2 — CID 134455538

IUPACN-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H20F2N8O2/c1-31-9-24-18(30-31)11-4-3-5-12(16(11)33-2)25-13-8-14(27-21(32)10-6-7-10)26-19-15(13)28-20(29-19)17(22)23/h3-5,8-10,17H,6-7H2,1-2H3,(H3,25,26,27,28,29,32)
InChIKeyNVRZALHUPMDLFT-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455538) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455538
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC NameN-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H20F2N8O2/c1-31-9-24-18(30-31)11-4-3-5-12(16(11)33-2)25-13-8-14(27-21(32)10-6-7-10)26-19-15(13)28-20(29-19)17(22)23/h3-5,8-10,17H,6-7H2,1-2H3,(H3,25,26,27,28,29,32)
InChIKeyNVRZALHUPMDLFT-UHFFFAOYSA-N
XLogP3.79
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455538) is N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is NVRZALHUPMDLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-31-9-24-18(30-31)11-4-3-5-12(16(11)33-2)25-13-8-14(27-21(32)10-6-7-10)26-19-15(13)28-20(29-19)17(22)23/h3-5,8-10,17H,6-7H2,1-2H3,(H3,25,26,27,28,29,32).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 454.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).