6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one

C25H21F8N7O2 — CID 170052447

IUPAC6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F8N7O2/c1-2-12(37-15-10-36-39-22(41)17(15)25(31,32)33)4-3-6-40-7-5-11-8-13(18(26)19(27)16(11)23(40)42)21-35-9-14(20(34)38-21)24(28,29)30/h5,7-10,12H,2-4,6H2,1H3,(H2,34,35,38)(H2,37,39,41)/t12-/m0/s1
InChIKeyBUXCKDQAXFDNEU-LBPRGKRZSA-N
MW603.47 g/mol
LogP5.11
Rot. Bonds8

About 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one

6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one (PubChem CID 170052447) has the molecular formula C25H21F8N7O2 and a molecular weight of 603.47 g/mol. Its IUPAC name is 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
PubChem CID170052447
Molecular FormulaC25H21F8N7O2
Molecular Weight603.47 g/mol
Exact Mass603.16
IUPAC Name6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F8N7O2/c1-2-12(37-15-10-36-39-22(41)17(15)25(31,32)33)4-3-6-40-7-5-11-8-13(18(26)19(27)16(11)23(40)42)21-35-9-14(20(34)38-21)24(28,29)30/h5,7-10,12H,2-4,6H2,1H3,(H2,34,35,38)(H2,37,39,41)/t12-/m0/s1
InChIKeyBUXCKDQAXFDNEU-LBPRGKRZSA-N
XLogP5.11
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.47
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The IUPAC name of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one (CID 170052447) is 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one is CC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The InChIKey is BUXCKDQAXFDNEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H21F8N7O2/c1-2-12(37-15-10-36-39-22(41)17(15)25(31,32)33)4-3-6-40-7-5-11-8-13(18(26)19(27)16(11)23(40)42)21-35-9-14(20(34)38-21)24(28,29)30/h5,7-10,12H,2-4,6H2,1H3,(H2,34,35,38)(H2,37,39,41)/t12-/m0/s1.
What are the key properties of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one has a molecular weight of 603.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one is sourced from PubChem (CID 170052447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).