8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile

C29H24Cl2FN9 — CID 134212077

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212077) has the molecular formula C29H24Cl2FN9 and a molecular weight of 588.48 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212077
• Molecular Formula: C29H24Cl2FN9
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.15
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccn3nccc23)NN1
• InChI: InChI=1S/C29H24Cl2FN9/c1-16(2)41-15-25(38-39-41)29(20-4-3-9-40-26(20)7-8-35-40)37-19-10-21-27(36-18-5-6-24(32)22(30)11-18)17(13-33)14-34-28(21)23(31)12-19/h3-12,14-16,29,37-39H,1-2H3,(H,34,36)/t29-/m0/s1
• InChIKey: XLEVGNMQDLXFES-LJAQVGFWSA-N
• XLogP: 6.67
• TPSA: 105.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212077) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile is CC(C)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccn3nccc23)NN1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is XLEVGNMQDLXFES-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24Cl2FN9/c1-16(2)41-15-25(38-39-41)29(20-4-3-9-40-26(20)7-8-35-40)37-19-10-21-27(36-18-5-6-24(32)22(30)11-18)17(13-33)14-34-28(21)23(31)12-19/h3-12,14-16,29,37-39H,1-2H3,(H,34,36)/t29-/m0/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 588.48 g/mol, XLogP of 6.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).