N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide

C25H21F2N5O2 — CID 167544292

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
SMILESNc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccnn3)ccc12
InChIInChI=1S/C25H21F2N5O2/c26-19-7-4-16(13-20(19)27)14-22(31-25(34)21-2-1-10-30-32-21)23(33)8-5-15-3-6-18-17(12-15)9-11-29-24(18)28/h1-4,6-7,9-13,22H,5,8,14H2,(H2,28,29)(H,31,34)/t22-/m0/s1
InChIKeyBOZVBDKSDMCVCX-QFIPXVFZSA-N
MW461.47 g/mol
LogP3.43
Rot. Bonds8

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide (PubChem CID 167544292) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
PubChem CID167544292
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
SMILESNc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccnn3)ccc12
InChIInChI=1S/C25H21F2N5O2/c26-19-7-4-16(13-20(19)27)14-22(31-25(34)21-2-1-10-30-32-21)23(33)8-5-15-3-6-18-17(12-15)9-11-29-24(18)28/h1-4,6-7,9-13,22H,5,8,14H2,(H2,28,29)(H,31,34)/t22-/m0/s1
InChIKeyBOZVBDKSDMCVCX-QFIPXVFZSA-N
XLogP3.43
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide (CID 167544292) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide is Nc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccnn3)ccc12.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide?
The InChIKey is BOZVBDKSDMCVCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c26-19-7-4-16(13-20(19)27)14-22(31-25(34)21-2-1-10-30-32-21)23(33)8-5-15-3-6-18-17(12-15)9-11-29-24(18)28/h1-4,6-7,9-13,22H,5,8,14H2,(H2,28,29)(H,31,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 167544292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).