2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C26H28F3N5O3 — CID 156830387

IUPAC2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H](CC(N)=O)C3CCOCC3)ccc2nc1N
InChIInChI=1S/C26H28F3N5O3/c1-15-10-18-11-17(2-5-21(18)33-24(15)31)25(36)34(14-20-4-3-19(13-32-20)26(27,28)29)22(12-23(30)35)16-6-8-37-9-7-16/h2-5,10-11,13,16,22H,6-9,12,14H2,1H3,(H2,30,35)(H2,31,33)/t22-/m0/s1
InChIKeyYBUDGFYLMOYJGI-QFIPXVFZSA-N
MW515.54 g/mol
LogP3.85
Rot. Bonds7

About 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830387) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830387
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H](CC(N)=O)C3CCOCC3)ccc2nc1N
InChIInChI=1S/C26H28F3N5O3/c1-15-10-18-11-17(2-5-21(18)33-24(15)31)25(36)34(14-20-4-3-19(13-32-20)26(27,28)29)22(12-23(30)35)16-6-8-37-9-7-16/h2-5,10-11,13,16,22H,6-9,12,14H2,1H3,(H2,30,35)(H2,31,33)/t22-/m0/s1
InChIKeyYBUDGFYLMOYJGI-QFIPXVFZSA-N
XLogP3.85
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830387) is 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H](CC(N)=O)C3CCOCC3)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is YBUDGFYLMOYJGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15-10-18-11-17(2-5-21(18)33-24(15)31)25(36)34(14-20-4-3-19(13-32-20)26(27,28)29)22(12-23(30)35)16-6-8-37-9-7-16/h2-5,10-11,13,16,22H,6-9,12,14H2,1H3,(H2,30,35)(H2,31,33)/t22-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-3-amino-1-(oxan-4-yl)-3-oxopropyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).