4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C29H24F3N9O2 — CID 66850338

IUPAC4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCc1cccc(-c2ccc3[nH]c(Nc4ccc(-c5c(C(=O)NCC(F)(F)F)cn6ncnc(N)c56)cc4)nc3n2)c1
InChIInChI=1S/C29H24F3N9O2/c1-43-13-16-3-2-4-18(11-16)21-9-10-22-26(38-21)40-28(39-22)37-19-7-5-17(6-8-19)23-20(27(42)34-14-29(30,31)32)12-41-24(23)25(33)35-15-36-41/h2-12,15H,13-14H2,1H3,(H,34,42)(H2,33,35,36)(H2,37,38,39,40)
InChIKeyRWQNQJHSRNOASK-UHFFFAOYSA-N
MW587.57 g/mol
LogP5.10
Rot. Bonds8

About 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 66850338) has the molecular formula C29H24F3N9O2 and a molecular weight of 587.57 g/mol. Its IUPAC name is 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID66850338
Molecular FormulaC29H24F3N9O2
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCc1cccc(-c2ccc3[nH]c(Nc4ccc(-c5c(C(=O)NCC(F)(F)F)cn6ncnc(N)c56)cc4)nc3n2)c1
InChIInChI=1S/C29H24F3N9O2/c1-43-13-16-3-2-4-18(11-16)21-9-10-22-26(38-21)40-28(39-22)37-19-7-5-17(6-8-19)23-20(27(42)34-14-29(30,31)32)12-41-24(23)25(33)35-15-36-41/h2-12,15H,13-14H2,1H3,(H,34,42)(H2,33,35,36)(H2,37,38,39,40)
InChIKeyRWQNQJHSRNOASK-UHFFFAOYSA-N
XLogP5.10
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 66850338) is 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCc1cccc(-c2ccc3[nH]c(Nc4ccc(-c5c(C(=O)NCC(F)(F)F)cn6ncnc(N)c56)cc4)nc3n2)c1.
What is the InChIKey of 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is RWQNQJHSRNOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N9O2/c1-43-13-16-3-2-4-18(11-16)21-9-10-22-26(38-21)40-28(39-22)37-19-7-5-17(6-8-19)23-20(27(42)34-14-29(30,31)32)12-41-24(23)25(33)35-15-36-41/h2-12,15H,13-14H2,1H3,(H,34,42)(H2,33,35,36)(H2,37,38,39,40).
What are the key properties of 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 587.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[5-[3-(methoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 66850338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).