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

C29H32F3N5O3 — CID 118887163

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCN2CCCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H32F3N5O3/c1-20-4-5-23(34-28(38)21-6-7-33-25(16-21)29(30,31)32)19-24(20)22-17-26(37-11-13-39-14-12-37)35-27(18-22)40-15-10-36-8-2-3-9-36/h4-7,16-19H,2-3,8-15H2,1H3,(H,34,38)
InChIKeyGHIIGJIRFWPYSZ-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.03
Rot. Bonds8

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

N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118887163) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118887163
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCN2CCCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H32F3N5O3/c1-20-4-5-23(34-28(38)21-6-7-33-25(16-21)29(30,31)32)19-24(20)22-17-26(37-11-13-39-14-12-37)35-27(18-22)40-15-10-36-8-2-3-9-36/h4-7,16-19H,2-3,8-15H2,1H3,(H,34,38)
InChIKeyGHIIGJIRFWPYSZ-UHFFFAOYSA-N
XLogP5.03
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118887163) is N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCN2CCCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GHIIGJIRFWPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-20-4-5-23(34-28(38)21-6-7-33-25(16-21)29(30,31)32)19-24(20)22-17-26(37-11-13-39-14-12-37)35-27(18-22)40-15-10-36-8-2-3-9-36/h4-7,16-19H,2-3,8-15H2,1H3,(H,34,38).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118887163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).