ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H43F5N8O — CID 176939417

IUPACethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCC.CCCNCC1CCCc2nc(-c3nc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C30H37F5N8O.C2H6/c1-3-11-37-14-17-7-4-8-18-19-23(22(32)25(39-18)24-20(30(33,34)35)16(2)21(31)26(36)40-24)41-28(42-27(19)38-17)44-15-29-9-5-12-43(29)13-6-10-29;1-2/h17,37H,3-15H2,1-2H3,(H2,36,40)(H,38,41,42);1-2H3
InChIKeyQGVQKBFGLSYQNF-UHFFFAOYSA-N
MW650.74 g/mol
LogP6.42
Rot. Bonds8

About ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176939417) has the molecular formula C32H43F5N8O and a molecular weight of 650.74 g/mol. Its IUPAC name is ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Nameethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID176939417
Molecular FormulaC32H43F5N8O
Molecular Weight650.74 g/mol
Exact Mass650.35
IUPAC Nameethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCC.CCCNCC1CCCc2nc(-c3nc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C30H37F5N8O.C2H6/c1-3-11-37-14-17-7-4-8-18-19-23(22(32)25(39-18)24-20(30(33,34)35)16(2)21(31)26(36)40-24)41-28(42-27(19)38-17)44-15-29-9-5-12-43(29)13-6-10-29;1-2/h17,37H,3-15H2,1-2H3,(H2,36,40)(H,38,41,42);1-2H3
InChIKeyQGVQKBFGLSYQNF-UHFFFAOYSA-N
XLogP6.42
TPSA114.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

US20230339981, Example 76
CID 169315164
US20230339981, Example 171
CID 169315304
US20230339981, Example 156
CID 169315327
US20230339981, Example 174
CID 169315344
US20230339981, Example 159
CID 169315448
US20240217982, Example 12-2
CID 170561502
US20240217982, Example 12-4
CID 170561509
US20240217982, Example 12-1
CID 170561517
7-But-1-en-2-yl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125535
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 163628083
6-[4-(3,3-Dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 164534943
N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine
CID 164535021

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176939417) is ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CC.CCCNCC1CCCc2nc(-c3nc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1.
What is the InChIKey of ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QGVQKBFGLSYQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5N8O.C2H6/c1-3-11-37-14-17-7-4-8-18-19-23(22(32)25(39-18)24-20(30(33,34)35)16(2)21(31)26(36)40-24)41-28(42-27(19)38-17)44-15-29-9-5-12-43(29)13-6-10-29;1-2/h17,37H,3-15H2,1-2H3,(H2,36,40)(H,38,41,42);1-2H3.
What are the key properties of ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 650.74 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).