(E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C34H36ClF2N5O5 — CID 72944184

About (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

(E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 72944184) has the molecular formula C34H36ClF2N5O5 and a molecular weight of 668.14 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 72944184
• Molecular Formula: C34H36ClF2N5O5
• Molecular Weight: 668.14 g/mol
• Exact Mass: 667.24
• IUPAC Name: (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cc1)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C30H32ClF2N5O.C4H4O4/c31-28-24(25(32)7-8-26(28)33)19-38-16-11-34-29-27(38)17-22(18-35-29)20-3-5-21(6-4-20)30(39)37-14-9-23(10-15-37)36-12-1-2-13-36;5-3(6)1-2-4(7)8/h3-8,17-18,23H,1-2,9-16,19H2,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ABYCLMZSYNPTLH-WLHGVMLRSA-N
• XLogP: 5.52
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.14
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 72944184) is (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(O)/C=C/C(=O)O.O=C(c1ccc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cc1)N1CCC(N2CCCC2)CC1.

What is the InChIKey of (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is ABYCLMZSYNPTLH-WLHGVMLRSA-N. The full InChI is InChI=1S/C30H32ClF2N5O.C4H4O4/c31-28-24(25(32)7-8-26(28)33)19-38-16-11-34-29-27(38)17-22(18-35-29)20-3-5-21(6-4-20)30(39)37-14-9-23(10-15-37)36-12-1-2-13-36;5-3(6)1-2-4(7)8/h3-8,17-18,23H,1-2,9-16,19H2,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

(E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 668.14 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 72944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).