8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

C25H17Cl3FN7 — CID 158748476

IUPAC8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILES[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(C1=CNNN1)c1ccccc1
InChIInChI=1S/C25H17Cl3FN7/c26-17-6-7-19(22(29)21(17)28)34-23-14(10-30)11-31-25-16(23)8-15(9-18(25)27)33-24(20-12-32-36-35-20)13-4-2-1-3-5-13/h1-9,11-12,24,32-33,35-36H,(H,31,34)/t24-/m1/s1/i24D
InChIKeyINEBQMDWRZOLPH-VNFZBKMJSA-N
MW541.82 g/mol
LogP6.56
Rot. Bonds6

About 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 158748476) has the molecular formula C25H17Cl3FN7 and a molecular weight of 541.82 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
PubChem CID158748476
Molecular FormulaC25H17Cl3FN7
Molecular Weight541.82 g/mol
Exact Mass540.07
IUPAC Name8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILES[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(C1=CNNN1)c1ccccc1
InChIInChI=1S/C25H17Cl3FN7/c26-17-6-7-19(22(29)21(17)28)34-23-14(10-30)11-31-25-16(23)8-15(9-18(25)27)33-24(20-12-32-36-35-20)13-4-2-1-3-5-13/h1-9,11-12,24,32-33,35-36H,(H,31,34)/t24-/m1/s1/i24D
InChIKeyINEBQMDWRZOLPH-VNFZBKMJSA-N
XLogP6.56
TPSA96.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 56.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 158748476) is 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(C1=CNNN1)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is INEBQMDWRZOLPH-VNFZBKMJSA-N. The full InChI is InChI=1S/C25H17Cl3FN7/c26-17-6-7-19(22(29)21(17)28)34-23-14(10-30)11-31-25-16(23)8-15(9-18(25)27)33-24(20-12-32-36-35-20)13-4-2-1-3-5-13/h1-9,11-12,24,32-33,35-36H,(H,31,34)/t24-/m1/s1/i24D.
What are the key properties of 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 541.82 g/mol, XLogP of 6.56, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 158748476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).