11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol

C35H35F3N6O3 — CID 177199029

About 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol

11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol (PubChem CID 177199029) has the molecular formula C35H35F3N6O3 and a molecular weight of 644.70 g/mol. Its IUPAC name is 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol.

Molecular Properties

• Compound Name: 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol
• PubChem CID: 177199029
• Molecular Formula: C35H35F3N6O3
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.27
• IUPAC Name: 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol
• SMILES: CC1c2c(n3nccc3c3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN5CCC5)CC4(F)F)nc23)-c2cc(O)cc3ccc(F)c1c23
• InChI: InChI=1S/C35H35F3N6O3/c1-19-25-23(36)6-5-20-13-21(45)14-22(27(20)25)30-26(19)29-28(24-7-9-39-44(24)30)31(43-12-3-8-33(2,46)16-43)41-32(40-29)47-18-34(15-35(34,37)38)17-42-10-4-11-42/h5-7,9,13-14,19,45-46H,3-4,8,10-12,15-18H2,1-2H3/t19?,33-,34?/m1/s1
• InChIKey: KXMTYJDDMPYHCT-LWWDOOHTSA-N
• XLogP: 5.87
• TPSA: 99.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The IUPAC name of 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol (CID 177199029) is 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol.

What is the SMILES notation for 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The canonical SMILES for 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol is CC1c2c(n3nccc3c3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN5CCC5)CC4(F)F)nc23)-c2cc(O)cc3ccc(F)c1c23.

What is the InChIKey of 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The InChIKey is KXMTYJDDMPYHCT-LWWDOOHTSA-N. The full InChI is InChI=1S/C35H35F3N6O3/c1-19-25-23(36)6-5-20-13-21(45)14-22(27(20)25)30-26(19)29-28(24-7-9-39-44(24)30)31(43-12-3-8-33(2,46)16-43)41-32(40-29)47-18-34(15-35(34,37)38)17-42-10-4-11-42/h5-7,9,13-14,19,45-46H,3-4,8,10-12,15-18H2,1-2H3/t19?,33-,34?/m1/s1.

What are the key properties of 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol has a molecular weight of 644.70 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-17-fluoro-9-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol is sourced from PubChem (CID 177199029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).