2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide

C37H40N8O3 — CID 175734523

IUPAC2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide
SMILESCc1ncccc1-c1c(C)n(C2CC2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c1=O
InChIInChI=1S/C37H40N8O3/c1-20(2)37(48)43-16-13-24(14-17-43)29-18-28(33-35(38)41-19-42-45(29)33)23-7-9-25(10-8-23)32-31(36(39)47)34(46)30(22(4)44(32)26-11-12-26)27-6-5-15-40-21(27)3/h5-10,15,18-20,24,26H,11-14,16-17H2,1-4H3,(H2,39,47)(H2,38,41,42)
InChIKeyJIKSBZFWESOIDL-UHFFFAOYSA-N
MW644.78 g/mol
LogP5.28
Rot. Bonds7

About 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide

2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide (PubChem CID 175734523) has the molecular formula C37H40N8O3 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide
PubChem CID175734523
Molecular FormulaC37H40N8O3
Molecular Weight644.78 g/mol
Exact Mass644.32
IUPAC Name2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide
SMILESCc1ncccc1-c1c(C)n(C2CC2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c1=O
InChIInChI=1S/C37H40N8O3/c1-20(2)37(48)43-16-13-24(14-17-43)29-18-28(33-35(38)41-19-42-45(29)33)23-7-9-25(10-8-23)32-31(36(39)47)34(46)30(22(4)44(32)26-11-12-26)27-6-5-15-40-21(27)3/h5-10,15,18-20,24,26H,11-14,16-17H2,1-4H3,(H2,39,47)(H2,38,41,42)
InChIKeyJIKSBZFWESOIDL-UHFFFAOYSA-N
XLogP5.28
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide (CID 175734523) is 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide is Cc1ncccc1-c1c(C)n(C2CC2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c1=O.
What is the InChIKey of 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide?
The InChIKey is JIKSBZFWESOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O3/c1-20(2)37(48)43-16-13-24(14-17-43)29-18-28(33-35(38)41-19-42-45(29)33)23-7-9-25(10-8-23)32-31(36(39)47)34(46)30(22(4)44(32)26-11-12-26)27-6-5-15-40-21(27)3/h5-10,15,18-20,24,26H,11-14,16-17H2,1-4H3,(H2,39,47)(H2,38,41,42).
What are the key properties of 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide?
2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide has a molecular weight of 644.78 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-6-methyl-5-(2-methyl-3-pyridinyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 175734523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).