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

C27H30F2N4O3 — CID 90461225

IUPAC2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C27H30F2N4O3/c1-17(2)36-26-23(33-9-11-35-12-10-33)13-20(16-31-26)22-15-21(6-5-18(22)3)32-25(34)19-7-8-30-24(14-19)27(4,28)29/h5-8,13-17H,9-12H2,1-4H3,(H,32,34)
InChIKeyDDSNJNSZZOOAAH-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.44
Rot. Bonds7

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

2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide (PubChem CID 90461225) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
PubChem CID90461225
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C27H30F2N4O3/c1-17(2)36-26-23(33-9-11-35-12-10-33)13-20(16-31-26)22-15-21(6-5-18(22)3)32-25(34)19-7-8-30-24(14-19)27(4,28)29/h5-8,13-17H,9-12H2,1-4H3,(H,32,34)
InChIKeyDDSNJNSZZOOAAH-UHFFFAOYSA-N
XLogP5.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide (CID 90461225) is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The InChIKey is DDSNJNSZZOOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-17(2)36-26-23(33-9-11-35-12-10-33)13-20(16-31-26)22-15-21(6-5-18(22)3)32-25(34)19-7-8-30-24(14-19)27(4,28)29/h5-8,13-17H,9-12H2,1-4H3,(H,32,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).