N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H30F3N5O3 — CID 90456641

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37)
InChIKeyRXHCQJSVKSFKKA-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.01
Rot. Bonds7

About N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90456641) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID90456641
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37)
InChIKeyRXHCQJSVKSFKKA-UHFFFAOYSA-N
XLogP5.01
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
N-[4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 78325057
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
2-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610115
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 71457442
7-methyl-4-(3-(2-morpholinopyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317258
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanamide
CID 72545566
2-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 86295249
5-(dimethylamino)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide
CID 86295251
N-(3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 86295458
N-[4-methyl-3-[2-(methylamino)-6-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86295667

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90456641) is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is RXHCQJSVKSFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 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-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90456641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).