N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

C31H30FN7O3 — CID 130447641

IUPACN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESNc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c12
InChIInChI=1S/C31H30FN7O3/c32-26-17-21(36-30(41)24-7-4-12-38(31(24)42)22-5-2-1-3-6-22)8-9-23(26)25-18-27(39-28(25)29(33)34-19-35-39)20-10-13-37(14-11-20)15-16-40/h1-9,12,17-20,40H,10-11,13-16H2,(H,36,41)(H2,33,34,35)
InChIKeyZDLYCRBETASLAJ-UHFFFAOYSA-N
MW567.63 g/mol
LogP3.69
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 130447641) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
PubChem CID130447641
Molecular FormulaC31H30FN7O3
Molecular Weight567.63 g/mol
Exact Mass567.24
IUPAC NameN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESNc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c12
InChIInChI=1S/C31H30FN7O3/c32-26-17-21(36-30(41)24-7-4-12-38(31(24)42)22-5-2-1-3-6-22)8-9-23(26)25-18-27(39-28(25)29(33)34-19-35-39)20-10-13-37(14-11-20)15-16-40/h1-9,12,17-20,40H,10-11,13-16H2,(H,36,41)(H2,33,34,35)
InChIKeyZDLYCRBETASLAJ-UHFFFAOYSA-N
XLogP3.69
TPSA130.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 130447641) is N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is Nc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c12.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is ZDLYCRBETASLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3/c32-26-17-21(36-30(41)24-7-4-12-38(31(24)42)22-5-2-1-3-6-22)8-9-23(26)25-18-27(39-28(25)29(33)34-19-35-39)20-10-13-37(14-11-20)15-16-40/h1-9,12,17-20,40H,10-11,13-16H2,(H,36,41)(H2,33,34,35).
What are the key properties of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 130447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).