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

C28H33FN4O3 — CID 90461515

IUPAC2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C28H33FN4O3/c1-18(2)36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)3)32-26(34)20-8-9-30-25(15-20)28(4,5)29/h6-9,14-18H,10-13H2,1-5H3,(H,32,34)
InChIKeyLNOAMNCMSRLXSH-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.53
Rot. Bonds7

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

2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide (PubChem CID 90461515) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
PubChem CID90461515
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C28H33FN4O3/c1-18(2)36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)3)32-26(34)20-8-9-30-25(15-20)28(4,5)29/h6-9,14-18H,10-13H2,1-5H3,(H,32,34)
InChIKeyLNOAMNCMSRLXSH-UHFFFAOYSA-N
XLogP5.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide (CID 90461515) is 2-(2-fluoropropan-2-yl)-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-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-fluoropropan-2-yl)-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)(C)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1.
What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The InChIKey is LNOAMNCMSRLXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18(2)36-27-24(33-10-12-35-13-11-33)14-21(17-31-27)23-16-22(7-6-19(23)3)32-26(34)20-8-9-30-25(15-20)28(4,5)29/h6-9,14-18H,10-13H2,1-5H3,(H,32,34).
What are the key properties of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide?
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).