N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C31H32F3N5O2 — CID 163255659

IUPACN-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C31H32F3N5O2/c1-21-3-5-25(37-30(40)23-7-10-35-29(18-23)31(32,33)34)19-26(21)24-17-28(39-13-15-41-16-14-39)27(36-20-24)6-4-22-8-11-38(2)12-9-22/h3,5,7,10,17-20,22H,8-9,11-16H2,1-2H3,(H,37,40)
InChIKeyBTKUQIGZANJXKP-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.25
Rot. Bonds4

About N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255659) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255659
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC NameN-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C31H32F3N5O2/c1-21-3-5-25(37-30(40)23-7-10-35-29(18-23)31(32,33)34)19-26(21)24-17-28(39-13-15-41-16-14-39)27(36-20-24)6-4-22-8-11-38(2)12-9-22/h3,5,7,10,17-20,22H,8-9,11-16H2,1-2H3,(H,37,40)
InChIKeyBTKUQIGZANJXKP-UHFFFAOYSA-N
XLogP5.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255659) is N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C)CC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is BTKUQIGZANJXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-21-3-5-25(37-30(40)23-7-10-35-29(18-23)31(32,33)34)19-26(21)24-17-28(39-13-15-41-16-14-39)27(36-20-24)6-4-22-8-11-38(2)12-9-22/h3,5,7,10,17-20,22H,8-9,11-16H2,1-2H3,(H,37,40).
What are the key properties of N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-[2-(1-methylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).