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

C30H28F3N5O3 — CID 163255595

IUPACN-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCN2CCCC2=O)c(N2CCOCC2)c1
InChIInChI=1S/C30H28F3N5O3/c1-20-6-7-23(36-29(40)21-8-9-34-27(17-21)30(31,32)33)18-24(20)22-16-26(37-12-14-41-15-13-37)25(35-19-22)4-2-10-38-11-3-5-28(38)39/h6-9,16-19H,3,5,10-15H2,1H3,(H,36,40)
InChIKeyFOKGHUBHRSYYBP-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.53
Rot. Bonds5

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

N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255595) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255595
Molecular FormulaC30H28F3N5O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC NameN-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCN2CCCC2=O)c(N2CCOCC2)c1
InChIInChI=1S/C30H28F3N5O3/c1-20-6-7-23(36-29(40)21-8-9-34-27(17-21)30(31,32)33)18-24(20)22-16-26(37-12-14-41-15-13-37)25(35-19-22)4-2-10-38-11-3-5-28(38)39/h6-9,16-19H,3,5,10-15H2,1H3,(H,36,40)
InChIKeyFOKGHUBHRSYYBP-UHFFFAOYSA-N
XLogP4.53
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.53
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-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255595) is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCN2CCCC2=O)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is FOKGHUBHRSYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-20-6-7-23(36-29(40)21-8-9-34-27(17-21)30(31,32)33)18-24(20)22-16-26(37-12-14-41-15-13-37)25(35-19-22)4-2-10-38-11-3-5-28(38)39/h6-9,16-19H,3,5,10-15H2,1H3,(H,36,40).
What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).