N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

C43H45Cl2F3N12O4 — CID 123298488

About N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (PubChem CID 123298488) has the molecular formula C43H45Cl2F3N12O4 and a molecular weight of 921.81 g/mol. Its IUPAC name is N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• PubChem CID: 123298488
• Molecular Formula: C43H45Cl2F3N12O4
• Molecular Weight: 921.81 g/mol
• Exact Mass: 920.30
• IUPAC Name: N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• SMILES: O=C(Nc1cc(-c2nc(NCC3CCOC(C4CNCC(C(=O)Nc5cc(-c6cncc(NCc7cc(F)cc(F)c7)n6)c(Cl)cn5)C4)C3)cnc2F)c(Cl)cn1)C1CNCCOC1
• InChI: InChI=1S/C43H45Cl2F3N12O4/c44-32-17-54-36(10-30(32)34-19-51-20-38(57-34)53-13-24-5-28(46)9-29(47)6-24)59-42(61)26-8-25(14-50-15-26)35-7-23(1-3-64-35)12-52-39-21-56-41(48)40(58-39)31-11-37(55-18-33(31)45)60-43(62)27-16-49-2-4-63-22-27/h5-6,9-11,17-21,23,25-27,35,49-50H,1-4,7-8,12-16,22H2,(H,52,58)(H,53,57)(H,54,59,61)(H,55,60,62)
• InChIKey: JGQMUBYEKSZDFC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 202.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.81
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The IUPAC name of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (CID 123298488) is N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The canonical SMILES for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is O=C(Nc1cc(-c2nc(NCC3CCOC(C4CNCC(C(=O)Nc5cc(-c6cncc(NCc7cc(F)cc(F)c7)n6)c(Cl)cn5)C4)C3)cnc2F)c(Cl)cn1)C1CNCCOC1.

What is the InChIKey of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The InChIKey is JGQMUBYEKSZDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45Cl2F3N12O4/c44-32-17-54-36(10-30(32)34-19-51-20-38(57-34)53-13-24-5-28(46)9-29(47)6-24)59-42(61)26-8-25(14-50-15-26)35-7-23(1-3-64-35)12-52-39-21-56-41(48)40(58-39)31-11-37(55-18-33(31)45)60-43(62)27-16-49-2-4-63-22-27/h5-6,9-11,17-21,23,25-27,35,49-50H,1-4,7-8,12-16,22H2,(H,52,58)(H,53,57)(H,54,59,61)(H,55,60,62).

What are the key properties of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide has a molecular weight of 921.81 g/mol, XLogP of 5.97, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 123298488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).