4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

C20H23F2N9O — CID 171733711

IUPAC4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)CC1
InChIInChI=1S/C20H23F2N9O/c1-20(32)7-4-11(5-8-20)24-19-26-17(23)16-12(6-9-30(16)28-19)13-2-3-14-18(25-13)31(29-27-14)10-15(21)22/h2-3,6,9,11,15,32H,4-5,7-8,10H2,1H3,(H3,23,24,26,28)
InChIKeyRJNPNTXYNAUZMV-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.49
Rot. Bonds5

About 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171733711) has the molecular formula C20H23F2N9O and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID171733711
Molecular FormulaC20H23F2N9O
Molecular Weight443.46 g/mol
Exact Mass443.20
IUPAC Name4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)CC1
InChIInChI=1S/C20H23F2N9O/c1-20(32)7-4-11(5-8-20)24-19-26-17(23)16-12(6-9-30(16)28-19)13-2-3-14-18(25-13)31(29-27-14)10-15(21)22/h2-3,6,9,11,15,32H,4-5,7-8,10H2,1H3,(H3,23,24,26,28)
InChIKeyRJNPNTXYNAUZMV-UHFFFAOYSA-N
XLogP2.49
TPSA132.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 171733711) is 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)CC1.
What is the InChIKey of 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is RJNPNTXYNAUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N9O/c1-20(32)7-4-11(5-8-20)24-19-26-17(23)16-12(6-9-30(16)28-19)13-2-3-14-18(25-13)31(29-27-14)10-15(21)22/h2-3,6,9,11,15,32H,4-5,7-8,10H2,1H3,(H3,23,24,26,28).
What are the key properties of 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 443.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).