8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C27H24ClF2N9 — CID 161019420

About 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 161019420) has the molecular formula C27H24ClF2N9 and a molecular weight of 548.00 g/mol. Its IUPAC name is 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 161019420
• Molecular Formula: C27H24ClF2N9
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.18
• IUPAC Name: 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN([C@@H](C)CF)NN4)c4cccnc4)cc23)cc1F
• InChI: InChI=1S/C27H24ClF2N9/c1-15(9-29)39-14-24(37-38-39)26(17-4-3-5-32-11-17)35-19-6-21-25(36-20-8-23(30)16(2)33-13-20)18(10-31)12-34-27(21)22(28)7-19/h3-8,11-15,26,35,37-38H,9H2,1-2H3,(H,34,36)/t15-,26-/m0/s1
• InChIKey: UJOVPAXFKMORHX-HAWMADMCSA-N
• XLogP: 5.42
• TPSA: 113.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 161019420) is 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN([C@@H](C)CF)NN4)c4cccnc4)cc23)cc1F.

What is the InChIKey of 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is UJOVPAXFKMORHX-HAWMADMCSA-N. The full InChI is InChI=1S/C27H24ClF2N9/c1-15(9-29)39-14-24(37-38-39)26(17-4-3-5-32-11-17)35-19-6-21-25(36-20-8-23(30)16(2)33-13-20)18(10-31)12-34-27(21)22(28)7-19/h3-8,11-15,26,35,37-38H,9H2,1-2H3,(H,34,36)/t15-,26-/m0/s1.

What are the key properties of 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 548.00 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161019420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).