N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C29H23ClF5N5O2 — CID 154985985

IUPACN-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C1C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(F)(F)F)nc2)=C(N=O)C2(C)CCCN2N1Cc1cccc(F)c1F
InChIInChI=1S/C29H23ClF5N5O2/c1-16-24(26(38-42)28(2)11-4-12-40(28)39(16)15-18-5-3-6-21(31)25(18)32)27(41)37-22-9-8-19(30)13-20(22)17-7-10-23(36-14-17)29(33,34)35/h3,5-10,13-14H,1,4,11-12,15H2,2H3,(H,37,41)
InChIKeyWMZIVFYFNRFSQG-UHFFFAOYSA-N
MW603.98 g/mol
LogP7.46
Rot. Bonds6

About N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154985985) has the molecular formula C29H23ClF5N5O2 and a molecular weight of 603.98 g/mol. Its IUPAC name is N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID154985985
Molecular FormulaC29H23ClF5N5O2
Molecular Weight603.98 g/mol
Exact Mass603.15
IUPAC NameN-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C1C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(F)(F)F)nc2)=C(N=O)C2(C)CCCN2N1Cc1cccc(F)c1F
InChIInChI=1S/C29H23ClF5N5O2/c1-16-24(26(38-42)28(2)11-4-12-40(28)39(16)15-18-5-3-6-21(31)25(18)32)27(41)37-22-9-8-19(30)13-20(22)17-7-10-23(36-14-17)29(33,34)35/h3,5-10,13-14H,1,4,11-12,15H2,2H3,(H,37,41)
InChIKeyWMZIVFYFNRFSQG-UHFFFAOYSA-N
XLogP7.46
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.98
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 154985985) is N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C=C1C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(F)(F)F)nc2)=C(N=O)C2(C)CCCN2N1Cc1cccc(F)c1F.
What is the InChIKey of N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is WMZIVFYFNRFSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF5N5O2/c1-16-24(26(38-42)28(2)11-4-12-40(28)39(16)15-18-5-3-6-21(31)25(18)32)27(41)37-22-9-8-19(30)13-20(22)17-7-10-23(36-14-17)29(33,34)35/h3,5-10,13-14H,1,4,11-12,15H2,2H3,(H,37,41).
What are the key properties of N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 603.98 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154985985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).