N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride

C32H31Cl2FN6O — CID 163374990

IUPACN-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride
SMILESCOc1ccc(-c2cc3c(NC4C[C@H]5CC[C@@H](C4)N5CCC#N)c(/C(Cl)=N/c4c(F)cccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C32H31Cl2FN6O/c1-19-13-24(42-2)9-10-25(19)20-14-29-30(38-21-15-22-7-8-23(16-21)40(22)12-4-11-36)26(17-37-41(29)18-20)32(34)39-31-27(33)5-3-6-28(31)35/h3,5-6,9-10,13-14,17-18,21-23,38H,4,7-8,12,15-16H2,1-2H3/b39-32-/t21?,22-,23+
InChIKeyXWKWCOWFQJBVFK-UPNGIHHTSA-N
MW605.55 g/mol
LogP7.75
Rot. Bonds8

About N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride

N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride (PubChem CID 163374990) has the molecular formula C32H31Cl2FN6O and a molecular weight of 605.55 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride
PubChem CID163374990
Molecular FormulaC32H31Cl2FN6O
Molecular Weight605.55 g/mol
Exact Mass604.19
IUPAC NameN-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride
SMILESCOc1ccc(-c2cc3c(NC4C[C@H]5CC[C@@H](C4)N5CCC#N)c(/C(Cl)=N/c4c(F)cccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C32H31Cl2FN6O/c1-19-13-24(42-2)9-10-25(19)20-14-29-30(38-21-15-22-7-8-23(16-21)40(22)12-4-11-36)26(17-37-41(29)18-20)32(34)39-31-27(33)5-3-6-28(31)35/h3,5-6,9-10,13-14,17-18,21-23,38H,4,7-8,12,15-16H2,1-2H3/b39-32-/t21?,22-,23+
InChIKeyXWKWCOWFQJBVFK-UPNGIHHTSA-N
XLogP7.75
TPSA77.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.55
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride (CID 163374990) is N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride is COc1ccc(-c2cc3c(NC4C[C@H]5CC[C@@H](C4)N5CCC#N)c(/C(Cl)=N/c4c(F)cccc4Cl)cnn3c2)c(C)c1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride?
The InChIKey is XWKWCOWFQJBVFK-UPNGIHHTSA-N. The full InChI is InChI=1S/C32H31Cl2FN6O/c1-19-13-24(42-2)9-10-25(19)20-14-29-30(38-21-15-22-7-8-23(16-21)40(22)12-4-11-36)26(17-37-41(29)18-20)32(34)39-31-27(33)5-3-6-28(31)35/h3,5-6,9-10,13-14,17-18,21-23,38H,4,7-8,12,15-16H2,1-2H3/b39-32-/t21?,22-,23+.
What are the key properties of N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride?
N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride has a molecular weight of 605.55 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride is sourced from PubChem (CID 163374990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).