2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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

C29H33F6N7O2 — CID 170422265

IUPAC2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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@@]5(CCF)CCCN5C)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H33F6N7O2/c1-14-20(29(33,34)35)16(11-17(36)21(14)31)23-22(32)24-19-25(42-10-8-37-12-18(42)15(2)44-26(19)38-23)40-27(39-24)43-13-28(6-7-30)5-4-9-41(28)3/h11,15,18,37H,4-10,12-13,36H2,1-3H3/t15-,18-,28-/m0/s1
InChIKeyGAGKKCSEGMPJGT-YIQPMRTKSA-N
MW625.62 g/mol
LogP4.64
Rot. Bonds6

About 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 170422265) has the molecular formula C29H33F6N7O2 and a molecular weight of 625.62 g/mol. Its IUPAC name is 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 CID170422265
Molecular FormulaC29H33F6N7O2
Molecular Weight625.62 g/mol
Exact Mass625.26
IUPAC Name2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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@@]5(CCF)CCCN5C)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H33F6N7O2/c1-14-20(29(33,34)35)16(11-17(36)21(14)31)23-22(32)24-19-25(42-10-8-37-12-18(42)15(2)44-26(19)38-23)40-27(39-24)43-13-28(6-7-30)5-4-9-41(28)3/h11,15,18,37H,4-10,12-13,36H2,1-3H3/t15-,18-,28-/m0/s1
InChIKeyGAGKKCSEGMPJGT-YIQPMRTKSA-N
XLogP4.64
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 170422265) is 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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@@]5(CCF)CCCN5C)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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 GAGKKCSEGMPJGT-YIQPMRTKSA-N. The full InChI is InChI=1S/C29H33F6N7O2/c1-14-20(29(33,34)35)16(11-17(36)21(14)31)23-22(32)24-19-25(42-10-8-37-12-18(42)15(2)44-26(19)38-23)40-27(39-24)43-13-28(6-7-30)5-4-9-41(28)3/h11,15,18,37H,4-10,12-13,36H2,1-3H3/t15-,18-,28-/m0/s1.
What are the key properties of 2-fluoro-5-[(7S,8S)-13-fluoro-16-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 625.62 g/mol, XLogP of 4.64, 6 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-[[(2S)-2-(2-fluoroethyl)-1-methylpyrrolidin-2-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 170422265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).