8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C30H27Cl3FN9O2 — CID 161477975

IUPAC8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cocn3)cc2c1Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C30H27Cl3FN9O2/c31-21-1-2-23(27(34)26(21)33)39-28-16(9-35)10-36-29-20(28)7-17(8-22(29)32)38-30(25-14-45-15-37-25)24-11-43(41-40-24)18-3-5-42(6-4-18)19-12-44-13-19/h1-2,7-8,10-11,14-15,18-19,30,38,40-41H,3-6,12-13H2,(H,36,39)/t30-/m1/s1
InChIKeyWDYVYXCISXXNPN-SSEXGKCCSA-N
MW670.96 g/mol
LogP6.12
Rot. Bonds8

About 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 161477975) has the molecular formula C30H27Cl3FN9O2 and a molecular weight of 670.96 g/mol. Its IUPAC name is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID161477975
Molecular FormulaC30H27Cl3FN9O2
Molecular Weight670.96 g/mol
Exact Mass669.13
IUPAC Name8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cocn3)cc2c1Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C30H27Cl3FN9O2/c31-21-1-2-23(27(34)26(21)33)39-28-16(9-35)10-36-29-20(28)7-17(8-22(29)32)38-30(25-14-45-15-37-25)24-11-43(41-40-24)18-3-5-42(6-4-18)19-12-44-13-19/h1-2,7-8,10-11,14-15,18-19,30,38,40-41H,3-6,12-13H2,(H,36,39)/t30-/m1/s1
InChIKeyWDYVYXCISXXNPN-SSEXGKCCSA-N
XLogP6.12
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.96
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 161477975) is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cocn3)cc2c1Nc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is WDYVYXCISXXNPN-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27Cl3FN9O2/c31-21-1-2-23(27(34)26(21)33)39-28-16(9-35)10-36-29-20(28)7-17(8-22(29)32)38-30(25-14-45-15-37-25)24-11-43(41-40-24)18-3-5-42(6-4-18)19-12-44-13-19/h1-2,7-8,10-11,14-15,18-19,30,38,40-41H,3-6,12-13H2,(H,36,39)/t30-/m1/s1.
What are the key properties of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 670.96 g/mol, XLogP of 6.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-1,3-oxazol-4-yl-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161477975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).