1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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

C35H51F5N8O3 — CID 170594842

IUPAC1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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
SMILESCC.CCCCN1CCCC1.CN(C)C=O.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)[C@@H]1CNCCN21
InChIInChI=1S/C22H21F5N6O2.C8H17N.C3H7NO.C2H6/c1-8-14(22(25,26)27)10(6-11(28)15(8)23)17-16(24)18-13-19(32-21(31-18)34-3)33-5-4-29-7-12(33)9(2)35-20(13)30-17;1-2-3-6-9-7-4-5-8-9;1-4(2)3-5;1-2/h6,9,12,29H,4-5,7,28H2,1-3H3;2-8H2,1H3;3H,1-2H3;1-2H3/t9?,12-;;;/m0.../s1
InChIKeyVJPGGISQVPUYSP-MQHJPSOYSA-N
MW726.84 g/mol
LogP6.06
Rot. Bonds6

About 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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

1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 170594842) has the molecular formula C35H51F5N8O3 and a molecular weight of 726.84 g/mol. Its IUPAC name is 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 Name1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 CID170594842
Molecular FormulaC35H51F5N8O3
Molecular Weight726.84 g/mol
Exact Mass726.40
IUPAC Name1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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
SMILESCC.CCCCN1CCCC1.CN(C)C=O.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)[C@@H]1CNCCN21
InChIInChI=1S/C22H21F5N6O2.C8H17N.C3H7NO.C2H6/c1-8-14(22(25,26)27)10(6-11(28)15(8)23)17-16(24)18-13-19(32-21(31-18)34-3)33-5-4-29-7-12(33)9(2)35-20(13)30-17;1-2-3-6-9-7-4-5-8-9;1-4(2)3-5;1-2/h6,9,12,29H,4-5,7,28H2,1-3H3;2-8H2,1H3;3H,1-2H3;1-2H3/t9?,12-;;;/m0.../s1
InChIKeyVJPGGISQVPUYSP-MQHJPSOYSA-N
XLogP6.06
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-fluoro-5-(13-fluoro-16-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-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170595231
2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-propan-2-yloxy-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 177041791
2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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 174177293
5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 177041616
[1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-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-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol
CID 177041780
5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 174177379
4-[(7S,8S)-16-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174177956
4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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-methylaniline
CID 174177591
1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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
CID 170595109
4-[(7S,8R)-16-[[(3R,6S)-2,2-difluoro-5-methyl-5-azaspiro[2.3]hexan-6-yl]methoxy]-13-fluoro-8-(trifluoromethyl)-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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170422742
(11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
CID 177333927
2-fluoro-5-[(6S,7S,8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-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 170422648

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 170594842) is 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 CC.CCCCN1CCCC1.CN(C)C=O.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)[C@@H]1CNCCN21.
What is the InChIKey of 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 VJPGGISQVPUYSP-MQHJPSOYSA-N. The full InChI is InChI=1S/C22H21F5N6O2.C8H17N.C3H7NO.C2H6/c1-8-14(22(25,26)27)10(6-11(28)15(8)23)17-16(24)18-13-19(32-21(31-18)34-3)33-5-4-29-7-12(33)9(2)35-20(13)30-17;1-2-3-6-9-7-4-5-8-9;1-4(2)3-5;1-2/h6,9,12,29H,4-5,7,28H2,1-3H3;2-8H2,1H3;3H,1-2H3;1-2H3/t9?,12-;;;/m0.../s1.
What are the key properties of 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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?
1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 726.84 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidine;N,N-dimethylformamide;ethane;2-fluoro-5-[(7S)-13-fluoro-16-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 170594842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).