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

C26H28F2N8O3 — CID 134455537

IUPACN-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C26H28F2N8O3/c1-35-13-29-23(34-35)15-6-5-7-16(21(15)38-2)30-17-12-18(32-26(37)14-9-10-14)31-24-20(17)33-25(22(27)28)36(24)19-8-3-4-11-39-19/h5-7,12-14,19,22H,3-4,8-11H2,1-2H3,(H2,30,31,32,37)
InChIKeyONWYAWUOGWIWCC-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.96
Rot. Bonds8

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

N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455537) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)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]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455537
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC NameN-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C26H28F2N8O3/c1-35-13-29-23(34-35)15-6-5-7-16(21(15)38-2)30-17-12-18(32-26(37)14-9-10-14)31-24-20(17)33-25(22(27)28)36(24)19-8-3-4-11-39-19/h5-7,12-14,19,22H,3-4,8-11H2,1-2H3,(H2,30,31,32,37)
InChIKeyONWYAWUOGWIWCC-UHFFFAOYSA-N
XLogP4.96
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-3-(oxan-2-yl)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]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455537) is N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)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]-3-(oxan-2-yl)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]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)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]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is ONWYAWUOGWIWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-35-13-29-23(34-35)15-6-5-7-16(21(15)38-2)30-17-12-18(32-26(37)14-9-10-14)31-24-20(17)33-25(22(27)28)36(24)19-8-3-4-11-39-19/h5-7,12-14,19,22H,3-4,8-11H2,1-2H3,(H2,30,31,32,37).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).