5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide

C35H38F3N9O4 — CID 118054939

IUPAC5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3ccccn3)nc2C(F)(F)F)c1
InChIInChI=1S/C35H38F3N9O4/c1-44(13-14-45-15-17-51-18-16-45)34(50)25-19-24(21-39-22-25)32(48)41-28-9-8-26(46-11-5-2-6-12-46)20-27(28)33(49)42-29-23-47(30-7-3-4-10-40-30)43-31(29)35(36,37)38/h3-4,7-10,19-23H,2,5-6,11-18H2,1H3,(H,41,48)(H,42,49)
InChIKeyMUKCVMCZFXRYEH-UHFFFAOYSA-N
MW705.74 g/mol
LogP4.58
Rot. Bonds10

About 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide

5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide (PubChem CID 118054939) has the molecular formula C35H38F3N9O4 and a molecular weight of 705.74 g/mol. Its IUPAC name is 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide
PubChem CID118054939
Molecular FormulaC35H38F3N9O4
Molecular Weight705.74 g/mol
Exact Mass705.30
IUPAC Name5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3ccccn3)nc2C(F)(F)F)c1
InChIInChI=1S/C35H38F3N9O4/c1-44(13-14-45-15-17-51-18-16-45)34(50)25-19-24(21-39-22-25)32(48)41-28-9-8-26(46-11-5-2-6-12-46)20-27(28)33(49)42-29-23-47(30-7-3-4-10-40-30)43-31(29)35(36,37)38/h3-4,7-10,19-23H,2,5-6,11-18H2,1H3,(H,41,48)(H,42,49)
InChIKeyMUKCVMCZFXRYEH-UHFFFAOYSA-N
XLogP4.58
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide (CID 118054939) is 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3ccccn3)nc2C(F)(F)F)c1.
What is the InChIKey of 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide?
The InChIKey is MUKCVMCZFXRYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N9O4/c1-44(13-14-45-15-17-51-18-16-45)34(50)25-19-24(21-39-22-25)32(48)41-28-9-8-26(46-11-5-2-6-12-46)20-27(28)33(49)42-29-23-47(30-7-3-4-10-40-30)43-31(29)35(36,37)38/h3-4,7-10,19-23H,2,5-6,11-18H2,1H3,(H,41,48)(H,42,49).
What are the key properties of 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide?
5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide has a molecular weight of 705.74 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-5-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]phenyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 118054939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).