6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

C26H25ClF5N9O — CID 174018718

IUPAC6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccnc1C(=CN)Oc1cnc2nc(Nc3ccc(CN4CCC(F)(F)C4)c(C(F)(F)F)c3)n(C)c2c1Cl
InChIInChI=1S/C26H25ClF5N9O/c1-34-22-20(35-6-7-36-22)17(10-33)42-18-11-37-23-21(19(18)27)40(2)24(39-23)38-15-4-3-14(16(9-15)26(30,31)32)12-41-8-5-25(28,29)13-41/h3-4,6-7,9-11H,5,8,12-13,33H2,1-2H3,(H,34,36)(H,37,38,39)
InChIKeyPGRGWUOGNHXYGZ-UHFFFAOYSA-N
MW609.99 g/mol
LogP5.39
Rot. Bonds8

About 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 174018718) has the molecular formula C26H25ClF5N9O and a molecular weight of 609.99 g/mol. Its IUPAC name is 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
PubChem CID174018718
Molecular FormulaC26H25ClF5N9O
Molecular Weight609.99 g/mol
Exact Mass609.18
IUPAC Name6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccnc1C(=CN)Oc1cnc2nc(Nc3ccc(CN4CCC(F)(F)C4)c(C(F)(F)F)c3)n(C)c2c1Cl
InChIInChI=1S/C26H25ClF5N9O/c1-34-22-20(35-6-7-36-22)17(10-33)42-18-11-37-23-21(19(18)27)40(2)24(39-23)38-15-4-3-14(16(9-15)26(30,31)32)12-41-8-5-25(28,29)13-41/h3-4,6-7,9-11H,5,8,12-13,33H2,1-2H3,(H,34,36)(H,37,38,39)
InChIKeyPGRGWUOGNHXYGZ-UHFFFAOYSA-N
XLogP5.39
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (CID 174018718) is 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is CNc1nccnc1C(=CN)Oc1cnc2nc(Nc3ccc(CN4CCC(F)(F)C4)c(C(F)(F)F)c3)n(C)c2c1Cl.
What is the InChIKey of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?
The InChIKey is PGRGWUOGNHXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF5N9O/c1-34-22-20(35-6-7-36-22)17(10-33)42-18-11-37-23-21(19(18)27)40(2)24(39-23)38-15-4-3-14(16(9-15)26(30,31)32)12-41-8-5-25(28,29)13-41/h3-4,6-7,9-11H,5,8,12-13,33H2,1-2H3,(H,34,36)(H,37,38,39).
What are the key properties of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?
6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 609.99 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 174018718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).