2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide

C28H31F2N5O4 — CID 90460511

IUPAC2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C28H31F2N5O4/c1-18-3-4-20(32-26(36)19-5-8-31-25(15-19)28(2,29)30)16-22(18)23-17-24(35-9-13-38-14-10-35)27(34-33-23)39-21-6-11-37-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,32,36)
InChIKeyQQSUYFCYUQZJDH-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.61
Rot. Bonds7

About 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide (PubChem CID 90460511) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
PubChem CID90460511
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C28H31F2N5O4/c1-18-3-4-20(32-26(36)19-5-8-31-25(15-19)28(2,29)30)16-22(18)23-17-24(35-9-13-38-14-10-35)27(34-33-23)39-21-6-11-37-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,32,36)
InChIKeyQQSUYFCYUQZJDH-UHFFFAOYSA-N
XLogP4.61
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide (CID 90460511) is 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is QQSUYFCYUQZJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-18-3-4-20(32-26(36)19-5-8-31-25(15-19)28(2,29)30)16-22(18)23-17-24(35-9-13-38-14-10-35)27(34-33-23)39-21-6-11-37-12-7-21/h3-5,8,15-17,21H,6-7,9-14H2,1-2H3,(H,32,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90460511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).