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

C30H30F3N5O2 — CID 163255608

IUPACN-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-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)C2)c(N2CCOCC2)c1
InChIInChI=1S/C30H30F3N5O2/c1-20-3-5-24(36-29(39)22-7-9-34-28(16-22)30(31,32)33)17-25(20)23-15-27(38-11-13-40-14-12-38)26(35-18-23)6-4-21-8-10-37(2)19-21/h3,5,7,9,15-18,21H,8,10-14,19H2,1-2H3,(H,36,39)
InChIKeyLPKONOKMQMNBHF-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.86
Rot. Bonds4

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

N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255608) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255608
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-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)C2)c(N2CCOCC2)c1
InChIInChI=1S/C30H30F3N5O2/c1-20-3-5-24(36-29(39)22-7-9-34-28(16-22)30(31,32)33)17-25(20)23-15-27(38-11-13-40-14-12-38)26(35-18-23)6-4-21-8-10-37(2)19-21/h3,5,7,9,15-18,21H,8,10-14,19H2,1-2H3,(H,36,39)
InChIKeyLPKONOKMQMNBHF-UHFFFAOYSA-N
XLogP4.86
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.86
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-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255608) is N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-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-methylpyrrolidin-3-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-methylpyrrolidin-3-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)C2)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LPKONOKMQMNBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-3-5-24(36-29(39)22-7-9-34-28(16-22)30(31,32)33)17-25(20)23-15-27(38-11-13-40-14-12-38)26(35-18-23)6-4-21-8-10-37(2)19-21/h3,5,7,9,15-18,21H,8,10-14,19H2,1-2H3,(H,36,39).
What are the key properties of N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[6-[2-(1-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 4.86, 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-methylpyrrolidin-3-yl)ethynyl]-5-morpholin-4-yl-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).