2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline

C32H34F5N7O2 — CID 170595054

IUPAC2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(nc(-c5cc(N)c(F)c(C)c5C(F)(F)F)c(F)c4n2)O[C@@H](C)[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
InChIInChI=1S/C32H34F5N7O2/c1-14-10-31(7-4-8-43(31)11-14)13-45-30-41-26-21-28(42-30)44-12-17-5-6-20(39-17)27(44)16(3)46-29(21)40-25(24(26)34)18-9-19(38)23(33)15(2)22(18)32(35,36)37/h9,16-17,20,27,39H,1,4-8,10-13,38H2,2-3H3/t16-,17+,20-,27+,31-/m0/s1
InChIKeyNBVGMGCRTIMQNS-ZFOBCSHDSA-N
MW643.66 g/mol
LogP5.14
Rot. Bonds4

About 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595054) has the molecular formula C32H34F5N7O2 and a molecular weight of 643.66 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170595054
Molecular FormulaC32H34F5N7O2
Molecular Weight643.66 g/mol
Exact Mass643.27
IUPAC Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(nc(-c5cc(N)c(F)c(C)c5C(F)(F)F)c(F)c4n2)O[C@@H](C)[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
InChIInChI=1S/C32H34F5N7O2/c1-14-10-31(7-4-8-43(31)11-14)13-45-30-41-26-21-28(42-30)44-12-17-5-6-20(39-17)27(44)16(3)46-29(21)40-25(24(26)34)18-9-19(38)23(33)15(2)22(18)32(35,36)37/h9,16-17,20,27,39H,1,4-8,10-13,38H2,2-3H3/t16-,17+,20-,27+,31-/m0/s1
InChIKeyNBVGMGCRTIMQNS-ZFOBCSHDSA-N
XLogP5.14
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline (CID 170595054) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline is C=C1CN2CCC[C@@]2(COc2nc3c4c(nc(-c5cc(N)c(F)c(C)c5C(F)(F)F)c(F)c4n2)O[C@@H](C)[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1.
What is the InChIKey of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is NBVGMGCRTIMQNS-ZFOBCSHDSA-N. The full InChI is InChI=1S/C32H34F5N7O2/c1-14-10-31(7-4-8-43(31)11-14)13-45-30-41-26-21-28(42-30)44-12-17-5-6-20(39-17)27(44)16(3)46-29(21)40-25(24(26)34)18-9-19(38)23(33)15(2)22(18)32(35,36)37/h9,16-17,20,27,39H,1,4-8,10-13,38H2,2-3H3/t16-,17+,20-,27+,31-/m0/s1.
What are the key properties of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline?
2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 643.66 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).