5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H19F2N7O — CID 175945833

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CCOC5)ncc34)nc2n1CC(F)F
InChIInChI=1S/C19H19F2N7O/c1-11-23-15-3-2-14(25-18(15)27(11)9-17(20)21)13-4-6-28-16(13)8-22-19(26-28)24-12-5-7-29-10-12/h2-4,6,8,12,17H,5,7,9-10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyHHSHFCBWGAUSLC-GFCCVEGCSA-N
MW399.41 g/mol
LogP2.92
Rot. Bonds5

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 175945833) has the molecular formula C19H19F2N7O and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID175945833
Molecular FormulaC19H19F2N7O
Molecular Weight399.41 g/mol
Exact Mass399.16
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CCOC5)ncc34)nc2n1CC(F)F
InChIInChI=1S/C19H19F2N7O/c1-11-23-15-3-2-14(25-18(15)27(11)9-17(20)21)13-4-6-28-16(13)8-22-19(26-28)24-12-5-7-29-10-12/h2-4,6,8,12,17H,5,7,9-10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyHHSHFCBWGAUSLC-GFCCVEGCSA-N
XLogP2.92
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 175945833) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1nc2ccc(-c3ccn4nc(N[C@@H]5CCOC5)ncc34)nc2n1CC(F)F.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is HHSHFCBWGAUSLC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F2N7O/c1-11-23-15-3-2-14(25-18(15)27(11)9-17(20)21)13-4-6-28-16(13)8-22-19(26-28)24-12-5-7-29-10-12/h2-4,6,8,12,17H,5,7,9-10H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 399.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[(3R)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 175945833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).