N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H25F3N6O2 — CID 90456376

IUPACN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N6O2/c1-17-3-4-21(33-26(37)18-5-6-31-24(12-18)27(28,29)30)14-22(17)19-11-23(20-15-32-35(2)16-20)34-25(13-19)36-7-9-38-10-8-36/h3-6,11-16H,7-10H2,1-2H3,(H,33,37)
InChIKeyZMPLUUUXFORXDW-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.96
Rot. Bonds5

About N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90456376) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID90456376
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC NameN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N6O2/c1-17-3-4-21(33-26(37)18-5-6-31-24(12-18)27(28,29)30)14-22(17)19-11-23(20-15-32-35(2)16-20)34-25(13-19)36-7-9-38-10-8-36/h3-6,11-16H,7-10H2,1-2H3,(H,33,37)
InChIKeyZMPLUUUXFORXDW-UHFFFAOYSA-N
XLogP4.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90456376) is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZMPLUUUXFORXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-17-3-4-21(33-26(37)18-5-6-31-24(12-18)27(28,29)30)14-22(17)19-11-23(20-15-32-35(2)16-20)34-25(13-19)36-7-9-38-10-8-36/h3-6,11-16H,7-10H2,1-2H3,(H,33,37).
What are the key properties of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).