N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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

C43H45F4N9O5 — CID 170185147

About N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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 170185147) has the molecular formula C43H45F4N9O5 and a molecular weight of 843.88 g/mol. Its IUPAC name is N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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: 170185147
• Molecular Formula: C43H45F4N9O5
• Molecular Weight: 843.88 g/mol
• Exact Mass: 843.35
• IUPAC Name: N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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(C)[C@H]4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4(F)F)cc31)NC2=O
• InChI: InChI=1S/C43H45F4N9O5/c1-24-17-27-20-33(49-24)29-22-48-54(3)41(29)61-16-6-4-5-13-56-34-21-26(7-9-32(34)50-42(56)52-38(27)58)40(60)53(2)35-12-15-55(23-43(35,46)47)14-11-25-18-30(44)37(31(45)19-25)28-8-10-36(57)51-39(28)59/h7,9,17-22,28,35H,4-6,8,10-16,23H2,1-3H3,(H,50,52,58)(H,51,57,59)/t28-,35+/m1/s1
• InChIKey: XDAOTSODFXGXHG-CVYDZTKKSA-N
• XLogP: 5.78
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.88
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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 170185147) is N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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(C)[C@H]4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4(F)F)cc31)NC2=O.

What is the InChIKey of N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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 XDAOTSODFXGXHG-CVYDZTKKSA-N. The full InChI is InChI=1S/C43H45F4N9O5/c1-24-17-27-20-33(49-24)29-22-48-54(3)41(29)61-16-6-4-5-13-56-34-21-26(7-9-32(34)50-42(56)52-38(27)58)40(60)53(2)35-12-15-55(23-43(35,46)47)14-11-25-18-30(44)37(31(45)19-25)28-8-10-36(57)51-39(28)59/h7,9,17-22,28,35H,4-6,8,10-16,23H2,1-3H3,(H,50,52,58)(H,51,57,59)/t28-,35+/m1/s1.

What are the key properties of N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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 843.88 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]-3,3-difluoropiperidin-4-yl]-N,5,26-trimethyl-23-oxo-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 170185147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).