N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide

C37H38N10O3 — CID 130447654

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2ccn(C)n2)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1
InChIInChI=1S/C37H38N10O3/c1-22(2)36(49)45-17-12-25(13-18-45)31-20-28(33-34(38)40-21-41-47(31)33)24-8-10-26(11-9-24)42-35(48)29-19-27(30-14-16-44(4)43-30)23(3)46(37(29)50)32-7-5-6-15-39-32/h5-11,14-16,19-22,25H,12-13,17-18H2,1-4H3,(H,42,48)(H2,38,40,41)
InChIKeyQCEVKAGWYUDUQC-UHFFFAOYSA-N
MW670.78 g/mol
LogP4.85
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 130447654) has the molecular formula C37H38N10O3 and a molecular weight of 670.78 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
PubChem CID130447654
Molecular FormulaC37H38N10O3
Molecular Weight670.78 g/mol
Exact Mass670.31
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2ccn(C)n2)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1
InChIInChI=1S/C37H38N10O3/c1-22(2)36(49)45-17-12-25(13-18-45)31-20-28(33-34(38)40-21-41-47(31)33)24-8-10-26(11-9-24)42-35(48)29-19-27(30-14-16-44(4)43-30)23(3)46(37(29)50)32-7-5-6-15-39-32/h5-11,14-16,19-22,25H,12-13,17-18H2,1-4H3,(H,42,48)(H2,38,40,41)
InChIKeyQCEVKAGWYUDUQC-UHFFFAOYSA-N
XLogP4.85
TPSA158.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (CID 130447654) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is Cc1c(-c2ccn(C)n2)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is QCEVKAGWYUDUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10O3/c1-22(2)36(49)45-17-12-25(13-18-45)31-20-28(33-34(38)40-21-41-47(31)33)24-8-10-26(11-9-24)42-35(48)29-19-27(30-14-16-44(4)43-30)23(3)46(37(29)50)32-7-5-6-15-39-32/h5-11,14-16,19-22,25H,12-13,17-18H2,1-4H3,(H,42,48)(H2,38,40,41).
What are the key properties of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 670.78 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-3-yl)-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 130447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).