6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile

C25H25F2N9O3 — CID 164560174

IUPAC6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile
SMILESCOCCOc1ccc(/C(=C\N)Oc2cnc3nc(Nc4cc5n(n4)CCCC5(F)F)n(C)c3c2C#N)nc1
InChIInChI=1S/C25H25F2N9O3/c1-35-22-16(11-28)19(39-18(12-29)17-5-4-15(13-30-17)38-9-8-37-2)14-31-23(22)33-24(35)32-21-10-20-25(26,27)6-3-7-36(20)34-21/h4-5,10,12-14H,3,6-9,29H2,1-2H3,(H,31,32,33,34)/b18-12+
InChIKeyPFQJOLJVMOHNIK-LDADJPATSA-N
MW537.53 g/mol
LogP3.42
Rot. Bonds9

About 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile

6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile (PubChem CID 164560174) has the molecular formula C25H25F2N9O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile
PubChem CID164560174
Molecular FormulaC25H25F2N9O3
Molecular Weight537.53 g/mol
Exact Mass537.20
IUPAC Name6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile
SMILESCOCCOc1ccc(/C(=C\N)Oc2cnc3nc(Nc4cc5n(n4)CCCC5(F)F)n(C)c3c2C#N)nc1
InChIInChI=1S/C25H25F2N9O3/c1-35-22-16(11-28)19(39-18(12-29)17-5-4-15(13-30-17)38-9-8-37-2)14-31-23(22)33-24(35)32-21-10-20-25(26,27)6-3-7-36(20)34-21/h4-5,10,12-14H,3,6-9,29H2,1-2H3,(H,31,32,33,34)/b18-12+
InChIKeyPFQJOLJVMOHNIK-LDADJPATSA-N
XLogP3.42
TPSA150.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile?
The IUPAC name of 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile (CID 164560174) is 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile.
What is the SMILES notation for 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile?
The canonical SMILES for 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile is COCCOc1ccc(/C(=C\N)Oc2cnc3nc(Nc4cc5n(n4)CCCC5(F)F)n(C)c3c2C#N)nc1.
What is the InChIKey of 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile?
The InChIKey is PFQJOLJVMOHNIK-LDADJPATSA-N. The full InChI is InChI=1S/C25H25F2N9O3/c1-35-22-16(11-28)19(39-18(12-29)17-5-4-15(13-30-17)38-9-8-37-2)14-31-23(22)33-24(35)32-21-10-20-25(26,27)6-3-7-36(20)34-21/h4-5,10,12-14H,3,6-9,29H2,1-2H3,(H,31,32,33,34)/b18-12+.
What are the key properties of 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile?
6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile has a molecular weight of 537.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-amino-1-[5-(2-methoxyethoxy)-2-pyridinyl]ethenoxy]-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridine-7-carbonitrile is sourced from PubChem (CID 164560174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).