2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

C29H31F6N7O2 — CID 170595030

IUPAC2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H31F6N7O2/c1-13-20(29(33,34)35)16(8-17(36)21(13)31)23-22(32)24-19-25(42-7-5-37-10-18(42)14(2)44-26(19)38-23)40-27(39-24)43-12-28-4-3-6-41(28)11-15(30)9-28/h8,14-15,18,37H,3-7,9-12,36H2,1-2H3/t14-,15+,18-,28-/m0/s1
InChIKeyMXPVVMZARPMGOB-IZMRKOSBSA-N
MW623.60 g/mol
LogP4.39
Rot. Bonds4

About 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595030) has the molecular formula C29H31F6N7O2 and a molecular weight of 623.60 g/mol. Its IUPAC name is 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170595030
Molecular FormulaC29H31F6N7O2
Molecular Weight623.60 g/mol
Exact Mass623.24
IUPAC Name2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H31F6N7O2/c1-13-20(29(33,34)35)16(8-17(36)21(13)31)23-22(32)24-19-25(42-7-5-37-10-18(42)14(2)44-26(19)38-23)40-27(39-24)43-12-28-4-3-6-41(28)11-15(30)9-28/h8,14-15,18,37H,3-7,9-12,36H2,1-2H3/t14-,15+,18-,28-/m0/s1
InChIKeyMXPVVMZARPMGOB-IZMRKOSBSA-N
XLogP4.39
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (CID 170595030) is 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is MXPVVMZARPMGOB-IZMRKOSBSA-N. The full InChI is InChI=1S/C29H31F6N7O2/c1-13-20(29(33,34)35)16(8-17(36)21(13)31)23-22(32)24-19-25(42-7-5-37-10-18(42)14(2)44-26(19)38-23)40-27(39-24)43-12-28-4-3-6-41(28)11-15(30)9-28/h8,14-15,18,37H,3-7,9-12,36H2,1-2H3/t14-,15+,18-,28-/m0/s1.
What are the key properties of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 623.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).