3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide

C24H25F2N9O2 — CID 166485075

IUPAC3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILESCNc1nc(Nc2ccc(N3CCOCC3)c(C(F)F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H25F2N9O2/c1-28-23-19(15-10-29-11-17-18(15)30-12-34(17)2)32-20(22(27)36)24(33-23)31-13-3-4-16(14(9-13)21(25)26)35-5-7-37-8-6-35/h3-4,9-12,21H,5-8H2,1-2H3,(H2,27,36)(H2,28,31,33)
InChIKeyGCQPTYNAOSUDCV-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.08
Rot. Bonds7

About 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide

3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (PubChem CID 166485075) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
PubChem CID166485075
Molecular FormulaC24H25F2N9O2
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC Name3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILESCNc1nc(Nc2ccc(N3CCOCC3)c(C(F)F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIInChI=1S/C24H25F2N9O2/c1-28-23-19(15-10-29-11-17-18(15)30-12-34(17)2)32-20(22(27)36)24(33-23)31-13-3-4-16(14(9-13)21(25)26)35-5-7-37-8-6-35/h3-4,9-12,21H,5-8H2,1-2H3,(H2,27,36)(H2,28,31,33)
InChIKeyGCQPTYNAOSUDCV-UHFFFAOYSA-N
XLogP3.08
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (CID 166485075) is 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is CNc1nc(Nc2ccc(N3CCOCC3)c(C(F)F)c2)c(C(N)=O)nc1-c1cncc2c1ncn2C.
What is the InChIKey of 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The InChIKey is GCQPTYNAOSUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-28-23-19(15-10-29-11-17-18(15)30-12-34(17)2)32-20(22(27)36)24(33-23)31-13-3-4-16(14(9-13)21(25)26)35-5-7-37-8-6-35/h3-4,9-12,21H,5-8H2,1-2H3,(H2,27,36)(H2,28,31,33).
What are the key properties of 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-morpholin-4-ylanilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166485075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).