6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H30ClF4N7O2 — CID 164943186

IUPAC6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@H]2CNCCN32)C1
InChIInChI=1S/C29H30ClF4N7O2/c1-14-9-28(4-3-6-40(28)11-14)13-43-27-38-24-19-25(42-12-16-10-36-5-7-41(16)26(19)39-27)21(30)18(22(24)31)23-20(29(32,33)34)15(2)8-17(35)37-23/h8,16,36H,1,3-7,9-13H2,2H3,(H2,35,37)/t16-,28+/m1/s1
InChIKeyJAOVBJHENSECEC-HJWYETAXSA-N
MW620.05 g/mol
LogP4.74
Rot. Bonds4

About 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943186) has the molecular formula C29H30ClF4N7O2 and a molecular weight of 620.05 g/mol. Its IUPAC name is 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164943186
Molecular FormulaC29H30ClF4N7O2
Molecular Weight620.05 g/mol
Exact Mass619.21
IUPAC Name6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@H]2CNCCN32)C1
InChIInChI=1S/C29H30ClF4N7O2/c1-14-9-28(4-3-6-40(28)11-14)13-43-27-38-24-19-25(42-12-16-10-36-5-7-41(16)26(19)39-27)21(30)18(22(24)31)23-20(29(32,33)34)15(2)8-17(35)37-23/h8,16,36H,1,3-7,9-13H2,2H3,(H2,35,37)/t16-,28+/m1/s1
InChIKeyJAOVBJHENSECEC-HJWYETAXSA-N
XLogP4.74
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.05
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164943186) is 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@H]2CNCCN32)C1.
What is the InChIKey of 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is JAOVBJHENSECEC-HJWYETAXSA-N. The full InChI is InChI=1S/C29H30ClF4N7O2/c1-14-9-28(4-3-6-40(28)11-14)13-43-27-38-24-19-25(42-12-16-10-36-5-7-41(16)26(19)39-27)21(30)18(22(24)31)23-20(29(32,33)34)15(2)8-17(35)37-23/h8,16,36H,1,3-7,9-13H2,2H3,(H2,35,37)/t16-,28+/m1/s1.
What are the key properties of 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 620.05 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7R)-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).