6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide

C25H19ClFN7O2 — CID 59624627

IUPAC6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(Cl)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C25H19ClFN7O2/c1-36-18-7-5-16(6-8-18)15-33(23-4-2-3-10-29-23)19-13-21(26)32-34-20(14-30-24(19)34)25(35)31-17-9-11-28-22(27)12-17/h2-14H,15H2,1H3,(H,28,31,35)
InChIKeyBAVSJFATKFNNMY-UHFFFAOYSA-N
MW503.93 g/mol
LogP4.91
Rot. Bonds7

About 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide

6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624627) has the molecular formula C25H19ClFN7O2 and a molecular weight of 503.93 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624627
Molecular FormulaC25H19ClFN7O2
Molecular Weight503.93 g/mol
Exact Mass503.13
IUPAC Name6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(Cl)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C25H19ClFN7O2/c1-36-18-7-5-16(6-8-18)15-33(23-4-2-3-10-29-23)19-13-21(26)32-34-20(14-30-24(19)34)25(35)31-17-9-11-28-22(27)12-17/h2-14H,15H2,1H3,(H,28,31,35)
InChIKeyBAVSJFATKFNNMY-UHFFFAOYSA-N
XLogP4.91
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624627) is 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2ccccn2)c2cc(Cl)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1.
What is the InChIKey of 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is BAVSJFATKFNNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O2/c1-36-18-7-5-16(6-8-18)15-33(23-4-2-3-10-29-23)19-13-21(26)32-34-20(14-30-24(19)34)25(35)31-17-9-11-28-22(27)12-17/h2-14H,15H2,1H3,(H,28,31,35).
What are the key properties of 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).