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

C33H36N8O4 — CID 134455670

IUPACN-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(COCc2ccccc2)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C33H36N8O4/c1-40-20-34-31(39-40)23-11-8-12-24(30(23)43-2)35-25-17-26(37-33(42)22-14-15-22)36-32-29(25)38-27(41(32)28-13-6-7-16-45-28)19-44-18-21-9-4-3-5-10-21/h3-5,8-12,17,20,22,28H,6-7,13-16,18-19H2,1-2H3,(H2,35,36,37,42)
InChIKeyVMNDZBVSENLCDN-UHFFFAOYSA-N
MW608.70 g/mol
LogP5.74
Rot. Bonds11

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

N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455670) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455670
Molecular FormulaC33H36N8O4
Molecular Weight608.70 g/mol
Exact Mass608.29
IUPAC NameN-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(COCc2ccccc2)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C33H36N8O4/c1-40-20-34-31(39-40)23-11-8-12-24(30(23)43-2)35-25-17-26(37-33(42)22-14-15-22)36-32-29(25)38-27(41(32)28-13-6-7-16-45-28)19-44-18-21-9-4-3-5-10-21/h3-5,8-12,17,20,22,28H,6-7,13-16,18-19H2,1-2H3,(H2,35,36,37,42)
InChIKeyVMNDZBVSENLCDN-UHFFFAOYSA-N
XLogP5.74
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455670) is N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(COCc2ccccc2)n3C2CCCCO2)cccc1-c1ncn(C)n1.
What is the InChIKey of N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is VMNDZBVSENLCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-40-20-34-31(39-40)23-11-8-12-24(30(23)43-2)35-25-17-26(37-33(42)22-14-15-22)36-32-29(25)38-27(41(32)28-13-6-7-16-45-28)19-44-18-21-9-4-3-5-10-21/h3-5,8-12,17,20,22,28H,6-7,13-16,18-19H2,1-2H3,(H2,35,36,37,42).
What are the key properties of N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 608.70 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)-2-(phenylmethoxymethyl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).