N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide

C39H45F2N9O3 — CID 170185519

About N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide

N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide (PubChem CID 170185519) has the molecular formula C39H45F2N9O3 and a molecular weight of 725.85 g/mol. Its IUPAC name is N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide
• PubChem CID: 170185519
• Molecular Formula: C39H45F2N9O3
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.36
• IUPAC Name: N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3ccc(C(=O)N(CCN4CCN(c5cc(F)cc(F)c5)CC4)C(C)C)cc31)NC2=O
• InChI: InChI=1S/C39H45F2N9O3/c1-25(2)49(16-13-47-11-14-48(15-12-47)31-22-29(40)21-30(41)23-31)37(52)27-8-9-33-35(20-27)50-10-6-5-7-17-53-38-32(24-42-46(38)4)34-19-28(18-26(3)43-34)36(51)45-39(50)44-33/h8-9,18-25H,5-7,10-17H2,1-4H3,(H,44,45,51)
• InChIKey: HPBLAESQBDRXGJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide?

The IUPAC name of N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide (CID 170185519) is N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide.

What is the SMILES notation for N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide?

The canonical SMILES for N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide is Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3ccc(C(=O)N(CCN4CCN(c5cc(F)cc(F)c5)CC4)C(C)C)cc31)NC2=O.

What is the InChIKey of N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide?

The InChIKey is HPBLAESQBDRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N9O3/c1-25(2)49(16-13-47-11-14-48(15-12-47)31-22-29(40)21-30(41)23-31)37(52)27-8-9-33-35(20-27)50-10-6-5-7-17-53-38-32(24-42-46(38)4)34-19-28(18-26(3)43-34)36(51)45-39(50)44-33/h8-9,18-25H,5-7,10-17H2,1-4H3,(H,44,45,51).

What are the key properties of N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide?

N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide has a molecular weight of 725.85 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide is sourced from PubChem (CID 170185519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).