(2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine

C32H35ClF6N8O2 — CID 175805935

About (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine

(2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine (PubChem CID 175805935) has the molecular formula C32H35ClF6N8O2 and a molecular weight of 713.13 g/mol. Its IUPAC name is (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine.

Molecular Properties

• Compound Name: (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine
• PubChem CID: 175805935
• Molecular Formula: C32H35ClF6N8O2
• Molecular Weight: 713.13 g/mol
• Exact Mass: 712.25
• IUPAC Name: (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine
• SMILES: C[C@H](c1cccnc1N)C1(C)C(C(F)(F)F)=CN[C@@](N)(c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)NCCO3)C1F
• InChI: InChI=1S/C32H35ClF6N8O2/c1-15(17-5-3-7-42-25(17)40)29(2)18(32(37,38)39)12-44-31(41,27(29)36)20-21(33)24-19-23(22(20)35)45-28(46-26(19)43-8-10-48-24)49-14-30-6-4-9-47(30)13-16(34)11-30/h3,5,7,12,15-16,27,44H,4,6,8-11,13-14,41H2,1-2H3,(H2,40,42)(H,43,45,46)/t15-,16-,27?,29?,30+,31+/m1/s1
• InChIKey: IPFVSCAKWLLWEF-BLLLTGISSA-N
• XLogP: 5.47
• TPSA: 136.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine?

The IUPAC name of (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine (CID 175805935) is (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine.

What is the SMILES notation for (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine?

The canonical SMILES for (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine is C[C@H](c1cccnc1N)C1(C)C(C(F)(F)F)=CN[C@@](N)(c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)NCCO3)C1F.

What is the InChIKey of (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine?

The InChIKey is IPFVSCAKWLLWEF-BLLLTGISSA-N. The full InChI is InChI=1S/C32H35ClF6N8O2/c1-15(17-5-3-7-42-25(17)40)29(2)18(32(37,38)39)12-44-31(41,27(29)36)20-21(33)24-19-23(22(20)35)45-28(46-26(19)43-8-10-48-24)49-14-30-6-4-9-47(30)13-16(34)11-30/h3,5,7,12,15-16,27,44H,4,6,8-11,13-14,41H2,1-2H3,(H2,40,42)(H,43,45,46)/t15-,16-,27?,29?,30+,31+/m1/s1.

What are the key properties of (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine?

(2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine has a molecular weight of 713.13 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-2-[8-chloro-6-fluoro-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]-3-fluoro-4-methyl-5-(trifluoromethyl)-1,3-dihydropyridin-2-amine is sourced from PubChem (CID 175805935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).