4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile

C29H32F2N6O2 — CID 147161998

IUPAC4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C#N)c3)c(C(F)F)cc21
InChIInChI=1S/C29H32F2N6O2/c1-18(38)36-10-5-26(35-21-6-11-39-12-7-21)25(17-36)29(33)37-9-2-3-20-14-23(24(28(30)31)15-27(20)37)19-4-8-34-22(13-19)16-32/h4,8,13-15,21,28,33,35H,2-3,5-7,9-12,17H2,1H3/b33-29+
InChIKeyBWAHBUCKVGPPKQ-XPXRSFDGSA-N
MW534.61 g/mol
LogP4.56
Rot. Bonds5

About 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile

4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 147161998) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
PubChem CID147161998
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C#N)c3)c(C(F)F)cc21
InChIInChI=1S/C29H32F2N6O2/c1-18(38)36-10-5-26(35-21-6-11-39-12-7-21)25(17-36)29(33)37-9-2-3-20-14-23(24(28(30)31)15-27(20)37)19-4-8-34-22(13-19)16-32/h4,8,13-15,21,28,33,35H,2-3,5-7,9-12,17H2,1H3/b33-29+
InChIKeyBWAHBUCKVGPPKQ-XPXRSFDGSA-N
XLogP4.56
TPSA105.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[7-(difluoromethyl)-6-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398227
5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398904
1-[5-[6-(5-chloropyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398919
1-[5-[6-(3-chloropyridin-4-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398921
1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398966
1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090319
N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide
CID 145090843
1-[5-[7-(difluoromethyl)-6-(2-methylpyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091374
1-[5-[7-(difluoromethyl)-6-[6-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145105824
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 147854849
3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 156135092
N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide
CID 163876725

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile (CID 147161998) is 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C#N)c3)c(C(F)F)cc21.
What is the InChIKey of 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is BWAHBUCKVGPPKQ-XPXRSFDGSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-18(38)36-10-5-26(35-21-6-11-39-12-7-21)25(17-36)29(33)37-9-2-3-20-14-23(24(28(30)31)15-27(20)37)19-4-8-34-22(13-19)16-32/h4,8,13-15,21,28,33,35H,2-3,5-7,9-12,17H2,1H3/b33-29+.
What are the key properties of 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 534.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 147161998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).