N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C32H32F3N5O3 — CID 163255634

IUPACN-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)CC1
InChIInChI=1S/C32H32F3N5O3/c1-21-3-5-26(38-31(42)24-7-10-36-30(18-24)32(33,34)35)19-27(21)25-17-29(40-13-15-43-16-14-40)28(37-20-25)6-4-23-8-11-39(12-9-23)22(2)41/h3,5,7,10,17-20,23H,8-9,11-16H2,1-2H3,(H,38,42)
InChIKeyZWRVDUJHQHPGNQ-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.17
Rot. Bonds4

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

N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255634) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255634
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC NameN-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)CC1
InChIInChI=1S/C32H32F3N5O3/c1-21-3-5-26(38-31(42)24-7-10-36-30(18-24)32(33,34)35)19-27(21)25-17-29(40-13-15-43-16-14-40)28(37-20-25)6-4-23-8-11-39(12-9-23)22(2)41/h3,5,7,10,17-20,23H,8-9,11-16H2,1-2H3,(H,38,42)
InChIKeyZWRVDUJHQHPGNQ-UHFFFAOYSA-N
XLogP5.17
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.17
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-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255634) is N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)N1CCC(C#Cc2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOCC2)CC1.
What is the InChIKey of N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZWRVDUJHQHPGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-21-3-5-26(38-31(42)24-7-10-36-30(18-24)32(33,34)35)19-27(21)25-17-29(40-13-15-43-16-14-40)28(37-20-25)6-4-23-8-11-39(12-9-23)22(2)41/h3,5,7,10,17-20,23H,8-9,11-16H2,1-2H3,(H,38,42).
What are the key properties of N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-(1-acetylpiperidin-4-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).