6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C30H32ClF4N7O2 — CID 172991647

About 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172991647) has the molecular formula C30H32ClF4N7O2 and a molecular weight of 634.08 g/mol. Its IUPAC name is 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 172991647
• Molecular Formula: C30H32ClF4N7O2
• Molecular Weight: 634.08 g/mol
• Exact Mass: 633.22
• IUPAC Name: 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H]2CCNC2)C1
• InChI: InChI=1S/C30H32ClF4N7O2/c1-15-11-29(5-3-7-41(29)13-15)14-44-28-39-25-20-26(43-9-8-42(27(20)40-28)17-4-6-37-12-17)22(31)19(23(25)32)24-21(30(33,34)35)16(2)10-18(36)38-24/h10,17,37H,1,3-9,11-14H2,2H3,(H2,36,38)/t17-,29-/m0/s1
• InChIKey: SXVIECGWAVPVAC-ADKRDUOOSA-N
• XLogP: 5.13
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.08
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172991647) is 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-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)OCCN3[C@H]2CCNC2)C1.

What is the InChIKey of 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is SXVIECGWAVPVAC-ADKRDUOOSA-N. The full InChI is InChI=1S/C30H32ClF4N7O2/c1-15-11-29(5-3-7-41(29)13-15)14-44-28-39-25-20-26(43-9-8-42(27(20)40-28)17-4-6-37-12-17)22(31)19(23(25)32)24-21(30(33,34)35)16(2)10-18(36)38-24/h10,17,37H,1,3-9,11-14H2,2H3,(H2,36,38)/t17-,29-/m0/s1.

What are the key properties of 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 634.08 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-chloro-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-[(3S)-pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172991647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).