2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile

C35H42ClF5N8O2 — CID 163618757

About 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 163618757) has the molecular formula C35H42ClF5N8O2 and a molecular weight of 737.22 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 163618757
• Molecular Formula: C35H42ClF5N8O2
• Molecular Weight: 737.22 g/mol
• Exact Mass: 736.30
• IUPAC Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CCN4CCC(F)(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
• InChI: InChI=1S/C35H42ClF5N8O2/c1-45-14-5-6-25(45)22-51-33-43-28-21-47(29-8-4-7-27(36)31(29)35(39,40)41)16-11-26(28)32(44-33)48-18-19-49(24(20-48)10-13-42)30(50)9-2-3-15-46-17-12-34(37,38)23-46/h2,4,7-9,24-25H,3,5-6,10-12,14-23H2,1H3/b9-2+/t24-,25-/m0/s1
• InChIKey: UEFRAYMQQOYFKZ-QMYCZLCFSA-N
• XLogP: 5.40
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.22
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile (CID 163618757) is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CCN4CCC(F)(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.

What is the InChIKey of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is UEFRAYMQQOYFKZ-QMYCZLCFSA-N. The full InChI is InChI=1S/C35H42ClF5N8O2/c1-45-14-5-6-25(45)22-51-33-43-28-21-47(29-8-4-7-27(36)31(29)35(39,40)41)16-11-26(28)32(44-33)48-18-19-49(24(20-48)10-13-42)30(50)9-2-3-15-46-17-12-34(37,38)23-46/h2,4,7-9,24-25H,3,5-6,10-12,14-23H2,1H3/b9-2+/t24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 737.22 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163618757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).