7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide

C17H16ClF3N4O — CID 177158029

IUPAC7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide
SMILESC[C@@H](NC(=O)C1=CC(Cl)=NN2CCCN=C12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H16ClF3N4O/c1-9(10-4-2-5-11(14(10)19)15(20)21)23-17(26)12-8-13(18)24-25-7-3-6-22-16(12)25/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,23,26)/t9-/m1/s1
InChIKeyRPBLEINRJJBXGM-SECBINFHSA-N
MW384.79 g/mol
LogP3.54
Rot. Bonds4

About 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide (PubChem CID 177158029) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide
PubChem CID177158029
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide
SMILESC[C@@H](NC(=O)C1=CC(Cl)=NN2CCCN=C12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H16ClF3N4O/c1-9(10-4-2-5-11(14(10)19)15(20)21)23-17(26)12-8-13(18)24-25-7-3-6-22-16(12)25/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,23,26)/t9-/m1/s1
InChIKeyRPBLEINRJJBXGM-SECBINFHSA-N
XLogP3.54
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-(2-methylpropyl)-2,3-dihydroimidazo[1,2-b]pyridazine-8-carboxamide
CID 177157940
(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide
CID 177158092
(2R)-6-(4-cyano-4-methylpiperidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazine-8-carboxamide
CID 177158027
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide
CID 177157996
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-(1-hydroxycyclohexyl)-3-methyl-2H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 177360387
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 177158035
(2R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(3-methylsulfonylphenyl)-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 177158148
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
CID 170630178
5-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 164564411
1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 175934929
6-(4-acetamidopiperidin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-3H-imidazo[1,2-b]pyridazine-8-carboxamide
CID 177158163
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide?
The IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide (CID 177158029) is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide?
The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide is C[C@@H](NC(=O)C1=CC(Cl)=NN2CCCN=C12)c1cccc(C(F)F)c1F.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide?
The InChIKey is RPBLEINRJJBXGM-SECBINFHSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-9(10-4-2-5-11(14(10)19)15(20)21)23-17(26)12-8-13(18)24-25-7-3-6-22-16(12)25/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,23,26)/t9-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide?
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide has a molecular weight of 384.79 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3,4-dihydro-2H-pyrimido[1,2-b]pyridazine-9-carboxamide is sourced from PubChem (CID 177158029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).