(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C24H23N7O — CID 171511484

IUPAC(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncccn2)C3)cc1-c1ncc2cccn2n1
InChIInChI=1S/C24H23N7O/c1-16-7-8-17(13-20(16)21-27-15-19-6-3-12-30(19)29-21)28-23(32)31-18-5-2-9-24(31,14-18)22-25-10-4-11-26-22/h3-4,6-8,10-13,15,18H,2,5,9,14H2,1H3,(H,28,32)/t18-,24+/m1/s1
InChIKeyFZTGEGRMJXSBQK-KOSHJBKYSA-N
MW425.50 g/mol
LogP4.18
Rot. Bonds3

About (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 171511484) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID171511484
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncccn2)C3)cc1-c1ncc2cccn2n1
InChIInChI=1S/C24H23N7O/c1-16-7-8-17(13-20(16)21-27-15-19-6-3-12-30(19)29-21)28-23(32)31-18-5-2-9-24(31,14-18)22-25-10-4-11-26-22/h3-4,6-8,10-13,15,18H,2,5,9,14H2,1H3,(H,28,32)/t18-,24+/m1/s1
InChIKeyFZTGEGRMJXSBQK-KOSHJBKYSA-N
XLogP4.18
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 171511484) is (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2[C@@H]3CCC[C@@]2(c2ncccn2)C3)cc1-c1ncc2cccn2n1.
What is the InChIKey of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is FZTGEGRMJXSBQK-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-16-7-8-17(13-20(16)21-27-15-19-6-3-12-30(19)29-21)28-23(32)31-18-5-2-9-24(31,14-18)22-25-10-4-11-26-22/h3-4,6-8,10-13,15,18H,2,5,9,14H2,1H3,(H,28,32)/t18-,24+/m1/s1.
What are the key properties of (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 171511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).