(2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile

C30H31ClF5N7O — CID 172556397

About (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile

(2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile (PubChem CID 172556397) has the molecular formula C30H31ClF5N7O and a molecular weight of 636.07 g/mol. Its IUPAC name is (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile
• PubChem CID: 172556397
• Molecular Formula: C30H31ClF5N7O
• Molecular Weight: 636.07 g/mol
• Exact Mass: 635.22
• IUPAC Name: (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@@H](C#N)C[C@@H]4C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C30H31ClF5N7O/c1-15-8-21(38)39-26(23(15)30(34,35)36)22-20(31)10-19-25(24(22)33)40-28(41-27(19)43-7-4-17(12-37)9-16(43)2)44-14-29-5-3-6-42(29)13-18(32)11-29/h8,10,16-18H,3-7,9,11,13-14H2,1-2H3,(H2,38,39)/t16-,17+,18+,29-/m0/s1
• InChIKey: VJEPEJLZYREULL-GEUDUIQESA-N
• XLogP: 6.48
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.07
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile?

The IUPAC name of (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile (CID 172556397) is (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile.

What is the SMILES notation for (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile?

The canonical SMILES for (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@@H](C#N)C[C@@H]4C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile?

The InChIKey is VJEPEJLZYREULL-GEUDUIQESA-N. The full InChI is InChI=1S/C30H31ClF5N7O/c1-15-8-21(38)39-26(23(15)30(34,35)36)22-20(31)10-19-25(24(22)33)40-28(41-27(19)43-7-4-17(12-37)9-16(43)2)44-14-29-5-3-6-42(29)13-18(32)11-29/h8,10,16-18H,3-7,9,11,13-14H2,1-2H3,(H2,38,39)/t16-,17+,18+,29-/m0/s1.

What are the key properties of (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile?

(2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile has a molecular weight of 636.07 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 172556397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).