N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C18H18F2N8O — CID 170641857

IUPACN-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCNCC2(F)F)nn2ccc(-c3ccc4ncnn4c3)c12
InChIInChI=1S/C18H18F2N8O/c1-29-16-15-12(11-2-3-14-22-10-23-28(14)8-11)5-7-27(15)26-17(25-16)24-13-4-6-21-9-18(13,19)20/h2-3,5,7-8,10,13,21H,4,6,9H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyALIBJRJAPRSUBE-CYBMUJFWSA-N
MW400.39 g/mol
LogP1.86
Rot. Bonds4

About N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170641857) has the molecular formula C18H18F2N8O and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170641857
Molecular FormulaC18H18F2N8O
Molecular Weight400.39 g/mol
Exact Mass400.16
IUPAC NameN-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCNCC2(F)F)nn2ccc(-c3ccc4ncnn4c3)c12
InChIInChI=1S/C18H18F2N8O/c1-29-16-15-12(11-2-3-14-22-10-23-28(14)8-11)5-7-27(15)26-17(25-16)24-13-4-6-21-9-18(13,19)20/h2-3,5,7-8,10,13,21H,4,6,9H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyALIBJRJAPRSUBE-CYBMUJFWSA-N
XLogP1.86
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170641857) is N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCNCC2(F)F)nn2ccc(-c3ccc4ncnn4c3)c12.
What is the InChIKey of N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is ALIBJRJAPRSUBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F2N8O/c1-29-16-15-12(11-2-3-14-22-10-23-28(14)8-11)5-7-27(15)26-17(25-16)24-13-4-6-21-9-18(13,19)20/h2-3,5,7-8,10,13,21H,4,6,9H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 400.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,3-difluoropiperidin-4-yl]-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170641857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).