3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

C27H30F7N7O2 — CID 170421994

IUPAC3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C27H30F7N7O2/c1-13-10-15(35)19(28)16(18(13)27(32,33)34)21-20(29)22-17-23(37-8-7-36-6-4-14(2)43-24(17)38-21)40-25(39-22)42-12-41-9-3-5-26(30,31)11-41/h10,14,36H,3-9,11-12,35H2,1-2H3,(H,37,39,40)/t14-/m0/s1
InChIKeyKRHZVSKYQSPCSZ-AWEZNQCLSA-N
MW617.57 g/mol
LogP5.12
Rot. Bonds4

About 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170421994) has the molecular formula C27H30F7N7O2 and a molecular weight of 617.57 g/mol. Its IUPAC name is 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
PubChem CID170421994
Molecular FormulaC27H30F7N7O2
Molecular Weight617.57 g/mol
Exact Mass617.23
IUPAC Name3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C27H30F7N7O2/c1-13-10-15(35)19(28)16(18(13)27(32,33)34)21-20(29)22-17-23(37-8-7-36-6-4-14(2)43-24(17)38-21)40-25(39-22)42-12-41-9-3-5-26(30,31)11-41/h10,14,36H,3-9,11-12,35H2,1-2H3,(H,37,39,40)/t14-/m0/s1
InChIKeyKRHZVSKYQSPCSZ-AWEZNQCLSA-N
XLogP5.12
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (CID 170421994) is 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is KRHZVSKYQSPCSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H30F7N7O2/c1-13-10-15(35)19(28)16(18(13)27(32,33)34)21-20(29)22-17-23(37-8-7-36-6-4-14(2)43-24(17)38-21)40-25(39-22)42-12-41-9-3-5-26(30,31)11-41/h10,14,36H,3-9,11-12,35H2,1-2H3,(H,37,39,40)/t14-/m0/s1.
What are the key properties of 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?
3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 617.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-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]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170421994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).