2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C32H30F2N4O2 — CID 121321243

IUPAC2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(C2=CC=C3N=CC=CC3C2)c1
InChIInChI=1S/C32H30F2N4O2/c1-20(2)40-26-14-22(13-25(17-26)23-8-10-30-24(16-23)5-3-11-35-30)19-37-31-27(6-4-12-36-31)32(39)38-18-21-7-9-28(33)29(34)15-21/h3-15,17,20,24H,16,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyQQYGFTIUHWVBIY-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.62
Rot. Bonds9

About 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 121321243) has the molecular formula C32H30F2N4O2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID121321243
Molecular FormulaC32H30F2N4O2
Molecular Weight540.61 g/mol
Exact Mass540.23
IUPAC Name2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(C2=CC=C3N=CC=CC3C2)c1
InChIInChI=1S/C32H30F2N4O2/c1-20(2)40-26-14-22(13-25(17-26)23-8-10-30-24(16-23)5-3-11-35-30)19-37-31-27(6-4-12-36-31)32(39)38-18-21-7-9-28(33)29(34)15-21/h3-15,17,20,24H,16,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyQQYGFTIUHWVBIY-UHFFFAOYSA-N
XLogP6.62
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122688110
N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 138520118
N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
CID 77457184
[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
CID 67086357
N-[[3-(3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362488
N-methyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 71996721
N-(3,4-difluorophenyl)-2-(ethylamino)pyridine-3-carboxamide
CID 62166522
N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 122546332
N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 172636541
N-[(3,4-difluorophenyl)methyl]-3-methoxypyridin-2-amine
CID 112547904

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 121321243) is 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(C2=CC=C3N=CC=CC3C2)c1.
What is the InChIKey of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is QQYGFTIUHWVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-20(2)40-26-14-22(13-25(17-26)23-8-10-30-24(16-23)5-3-11-35-30)19-37-31-27(6-4-12-36-31)32(39)38-18-21-7-9-28(33)29(34)15-21/h3-15,17,20,24H,16,18-19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121321243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).