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

C30H30F3N5O2 — CID 163255702

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN2CCCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H30F3N5O2/c1-21-6-7-25(36-29(39)22-8-9-34-27(18-22)30(31,32)33)20-26(21)23-17-24(5-4-12-37-10-2-3-11-37)35-28(19-23)38-13-15-40-16-14-38/h6-9,17-20H,2-3,10-16H2,1H3,(H,36,39)
InChIKeyVHZBBTUTYBYYNR-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.01
Rot. Bonds5

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

N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255702) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255702
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN2CCCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H30F3N5O2/c1-21-6-7-25(36-29(39)22-8-9-34-27(18-22)30(31,32)33)20-26(21)23-17-24(5-4-12-37-10-2-3-11-37)35-28(19-23)38-13-15-40-16-14-38/h6-9,17-20H,2-3,10-16H2,1H3,(H,36,39)
InChIKeyVHZBBTUTYBYYNR-UHFFFAOYSA-N
XLogP5.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.01
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-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255702) is N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN2CCCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VHZBBTUTYBYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-21-6-7-25(36-29(39)22-8-9-34-27(18-22)30(31,32)33)20-26(21)23-17-24(5-4-12-37-10-2-3-11-37)35-28(19-23)38-13-15-40-16-14-38/h6-9,17-20H,2-3,10-16H2,1H3,(H,36,39).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 5.01, 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-[2-morpholin-4-yl-6-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).