1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C28H34ClF2N5O2 — CID 139398926

IUPAC1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCC2=C1C=C(C(F)F)C(c1cncc(Cl)c1)C2
InChIInChI=1S/C28H34ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11,13-15,21-22,27,32,34H,2-10,12,16H2,1H3/b32-28+
InChIKeyAJTWJWAPNCTATA-VEWQFJOQSA-N
MW546.06 g/mol
LogP5.02
Rot. Bonds5

About 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398926) has the molecular formula C28H34ClF2N5O2 and a molecular weight of 546.06 g/mol. Its IUPAC name is 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398926
Molecular FormulaC28H34ClF2N5O2
Molecular Weight546.06 g/mol
Exact Mass545.24
IUPAC Name1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCC2=C1C=C(C(F)F)C(c1cncc(Cl)c1)C2
InChIInChI=1S/C28H34ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11,13-15,21-22,27,32,34H,2-10,12,16H2,1H3/b32-28+
InChIKeyAJTWJWAPNCTATA-VEWQFJOQSA-N
XLogP5.02
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 171358438
(5Z,6Z)-4-[(6-chloro-3-pyridinyl)methyl]-6-(1-fluoroethylidene)-N-(oxan-4-yl)-5-propylidenepyridine-2-carboxamide
CID 88056840
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
2-[(1Z,3Z,5E)-7-[(6-chloro-3-pyridinyl)methyl]-2-fluoro-6-methylocta-1,3,5,7-tetraenyl]imino-N-(oxan-4-yl)acetamide
CID 144217237

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398926) is 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCC2=C1C=C(C(F)F)C(c1cncc(Cl)c1)C2.
What is the InChIKey of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is AJTWJWAPNCTATA-VEWQFJOQSA-N. The full InChI is InChI=1S/C28H34ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11,13-15,21-22,27,32,34H,2-10,12,16H2,1H3/b32-28+.
What are the key properties of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 546.06 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).