6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C31H31ClF4N8O2 — CID 165405638

IUPAC6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESCc1cc(N)nc(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C31H31ClF4N8O2/c1-16-10-21(37)41-25(23(16)31(34,35)36)19-11-20-22-26(24(19)32)45-9-8-43(13-17-4-2-6-39-27(17)38)28(22)42-29(40-20)46-15-30-5-3-7-44(30)14-18(33)12-30/h2,4,6,10-11,18H,3,5,7-9,12-15H2,1H3,(H2,37,41)(H2,38,39)/t18-,30+/m1/s1
InChIKeyDKKNPRHWTCFYQY-JJCDCTGGSA-N
MW659.09 g/mol
LogP5.59
Rot. Bonds6

About 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 165405638) has the molecular formula C31H31ClF4N8O2 and a molecular weight of 659.09 g/mol. Its IUPAC name is 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 Name6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 CID165405638
Molecular FormulaC31H31ClF4N8O2
Molecular Weight659.09 g/mol
Exact Mass658.22
IUPAC Name6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESCc1cc(N)nc(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C31H31ClF4N8O2/c1-16-10-21(37)41-25(23(16)31(34,35)36)19-11-20-22-26(24(19)32)45-9-8-43(13-17-4-2-6-39-27(17)38)28(22)42-29(40-20)46-15-30-5-3-7-44(30)14-18(33)12-30/h2,4,6,10-11,18H,3,5,7-9,12-15H2,1H3,(H2,37,41)(H2,38,39)/t18-,30+/m1/s1
InChIKeyDKKNPRHWTCFYQY-JJCDCTGGSA-N
XLogP5.59
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 165405638) is 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 Cc1cc(N)nc(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 DKKNPRHWTCFYQY-JJCDCTGGSA-N. The full InChI is InChI=1S/C31H31ClF4N8O2/c1-16-10-21(37)41-25(23(16)31(34,35)36)19-11-20-22-26(24(19)32)45-9-8-43(13-17-4-2-6-39-27(17)38)28(22)42-29(40-20)46-15-30-5-3-7-44(30)14-18(33)12-30/h2,4,6,10-11,18H,3,5,7-9,12-15H2,1H3,(H2,37,41)(H2,38,39)/t18-,30+/m1/s1.
What are the key properties of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 659.09 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 165405638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).