7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

C31H30F3N7O2 — CID 172556749

IUPAC7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccc(Nc3cnc4cccnn34)cc2cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O2/c1-39-10-12-40(13-11-39)19-21-6-8-24(17-26(21)31(32,33)34)38-30(42)25-15-22-14-23(7-5-20(22)16-27(25)43-2)37-29-18-35-28-4-3-9-36-41(28)29/h3-9,14-18,37H,10-13,19H2,1-2H3,(H,38,42)
InChIKeyQDPJQZNYAFVXMP-UHFFFAOYSA-N
MW589.62 g/mol
LogP5.65
Rot. Bonds7

About 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (PubChem CID 172556749) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
PubChem CID172556749
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC Name7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccc(Nc3cnc4cccnn34)cc2cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O2/c1-39-10-12-40(13-11-39)19-21-6-8-24(17-26(21)31(32,33)34)38-30(42)25-15-22-14-23(7-5-20(22)16-27(25)43-2)37-29-18-35-28-4-3-9-36-41(28)29/h3-9,14-18,37H,10-13,19H2,1-2H3,(H,38,42)
InChIKeyQDPJQZNYAFVXMP-UHFFFAOYSA-N
XLogP5.65
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The IUPAC name of 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (CID 172556749) is 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The canonical SMILES for 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is COc1cc2ccc(Nc3cnc4cccnn34)cc2cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The InChIKey is QDPJQZNYAFVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-39-10-12-40(13-11-39)19-21-6-8-24(17-26(21)31(32,33)34)38-30(42)25-15-22-14-23(7-5-20(22)16-27(25)43-2)37-29-18-35-28-4-3-9-36-41(28)29/h3-9,14-18,37H,10-13,19H2,1-2H3,(H,38,42).
What are the key properties of 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazo[1,2-b]pyridazin-3-ylamino)-3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 172556749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).