ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide

C35H51F5N8O3 — CID 170595298

IUPACethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide
SMILESCC.CC(CCN1CCCC1)C(=O)N(C)C.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
InChIInChI=1S/C22H23F5N6O2.C11H22N2O.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;1-10(11(14)12(2)3)6-9-13-7-4-5-8-13;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);10H,4-9H2,1-3H3;1-2H3
InChIKeyFBADVMJBPYNMAF-UHFFFAOYSA-N
MW726.84 g/mol
LogP6.28
Rot. Bonds6

About ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide

ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide (PubChem CID 170595298) has the molecular formula C35H51F5N8O3 and a molecular weight of 726.84 g/mol. Its IUPAC name is ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Nameethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide
PubChem CID170595298
Molecular FormulaC35H51F5N8O3
Molecular Weight726.84 g/mol
Exact Mass726.40
IUPAC Nameethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide
SMILESCC.CC(CCN1CCCC1)C(=O)N(C)C.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
InChIInChI=1S/C22H23F5N6O2.C11H22N2O.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;1-10(11(14)12(2)3)6-9-13-7-4-5-8-13;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);10H,4-9H2,1-3H3;1-2H3
InChIKeyFBADVMJBPYNMAF-UHFFFAOYSA-N
XLogP6.28
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide with MolForge

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Related Compounds

2-fluoro-5-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(fluoromethyl)-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 170594255
5-[(4R,7S,8S,9R)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-(trifluoromethyl)-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 170594389
3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-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]-5-methyl-4-(trifluoromethyl)aniline
CID 170594399
Kras G12D-IN-29
CID 170594428
3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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]-5-methyl-4-(trifluoromethyl)aniline
CID 170594570
3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 170594640
2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 170594977
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
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
3-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-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]-5-methyl-4-(trifluoromethyl)aniline
CID 170595094
2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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 170595167
2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-9-methyl-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 170595270

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide (CID 170595298) is ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide is CC.CC(CCN1CCCC1)C(=O)N(C)C.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.
What is the InChIKey of ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide?
The InChIKey is FBADVMJBPYNMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O2.C11H22N2O.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;1-10(11(14)12(2)3)6-9-13-7-4-5-8-13;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);10H,4-9H2,1-3H3;1-2H3.
What are the key properties of ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide?
ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide has a molecular weight of 726.84 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;N,N,2-trimethyl-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 170595298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).