3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol

C29H28ClF5N6O3 — CID 167274715

About 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol

3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol (PubChem CID 167274715) has the molecular formula C29H28ClF5N6O3 and a molecular weight of 639.03 g/mol. Its IUPAC name is 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol
• PubChem CID: 167274715
• Molecular Formula: C29H28ClF5N6O3
• Molecular Weight: 639.03 g/mol
• Exact Mass: 638.18
• IUPAC Name: 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol
• SMILES: Oc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@@H](F)C6)nc4c2F)N2C[C@@H]4CC[C@@H](N4)[C@H]2CO3)c1
• InChI: InChI=1S/C29H28ClF5N6O3/c30-17-7-15(42)6-16(21(17)29(33,34)35)23-22(32)24-20-25(41-10-14-2-3-18(36-14)19(41)11-43-26(20)37-23)39-27(38-24)44-12-28-4-1-5-40(28)9-13(31)8-28/h6-7,13-14,18-19,36,42H,1-5,8-12H2/t13-,14-,18+,19+,28-/m0/s1
• InChIKey: UGZDONFRYWQAEN-NKJHNURVSA-N
• XLogP: 4.87
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol (CID 167274715) is 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol is Oc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@@H](F)C6)nc4c2F)N2C[C@@H]4CC[C@@H](N4)[C@H]2CO3)c1.

What is the InChIKey of 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol?

The InChIKey is UGZDONFRYWQAEN-NKJHNURVSA-N. The full InChI is InChI=1S/C29H28ClF5N6O3/c30-17-7-15(42)6-16(21(17)29(33,34)35)23-22(32)24-20-25(41-10-14-2-3-18(36-14)19(41)11-43-26(20)37-23)39-27(38-24)44-12-28-4-1-5-40(28)9-13(31)8-28/h6-7,13-14,18-19,36,42H,1-5,8-12H2/t13-,14-,18+,19+,28-/m0/s1.

What are the key properties of 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol?

3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol has a molecular weight of 639.03 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 167274715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).