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

C27H28F3N5O3 — CID 90461048

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F3N5O3/c1-17-2-3-20(33-26(36)18-4-6-31-23(12-18)27(28,29)30)15-22(17)19-13-24(32-21-5-9-38-16-21)34-25(14-19)35-7-10-37-11-8-35/h2-4,6,12-15,21H,5,7-11,16H2,1H3,(H,32,34)(H,33,36)
InChIKeyFOGNLUOMZWHCJL-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.76
Rot. Bonds6

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

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90461048) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID90461048
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F3N5O3/c1-17-2-3-20(33-26(36)18-4-6-31-23(12-18)27(28,29)30)15-22(17)19-13-24(32-21-5-9-38-16-21)34-25(14-19)35-7-10-37-11-8-35/h2-4,6,12-15,21H,5,7-11,16H2,1H3,(H,32,34)(H,33,36)
InChIKeyFOGNLUOMZWHCJL-UHFFFAOYSA-N
XLogP4.76
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
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-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90461048) is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-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-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC2CCOC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is FOGNLUOMZWHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-17-2-3-20(33-26(36)18-4-6-31-23(12-18)27(28,29)30)15-22(17)19-13-24(32-21-5-9-38-16-21)34-25(14-19)35-7-10-37-11-8-35/h2-4,6,12-15,21H,5,7-11,16H2,1H3,(H,32,34)(H,33,36).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.76, 6 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-ylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90461048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).