(4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile

C34H32F6N8O — CID 176919754

About (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile

(4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile (PubChem CID 176919754) has the molecular formula C34H32F6N8O and a molecular weight of 682.67 g/mol. Its IUPAC name is (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile.

Molecular Properties

• Compound Name: (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile
• PubChem CID: 176919754
• Molecular Formula: C34H32F6N8O
• Molecular Weight: 682.67 g/mol
• Exact Mass: 682.26
• IUPAC Name: (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(C#N)c1c24)N3
• InChI: InChI=1S/C34H32F6N8O/c1-15-8-21-20-5-4-18(43-20)13-48(21)31-25-23(15)19(11-41)24(28-26(34(38,39)40)16(2)9-22(42)44-28)27(35)29(25)45-32(46-31)49-14-33-6-3-7-47(33)12-17(10-33)30(36)37/h9,18,20-21,43H,1,3-8,10,12-14H2,2H3,(H2,42,44)/t18-,20+,21-,33+/m1/s1
• InChIKey: BMAVVLWQTHKYPG-SBXHVYOASA-N
• XLogP: 6.11
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The IUPAC name of (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile (CID 176919754) is (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile.

What is the SMILES notation for (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The canonical SMILES for (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(C#N)c1c24)N3.

What is the InChIKey of (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The InChIKey is BMAVVLWQTHKYPG-SBXHVYOASA-N. The full InChI is InChI=1S/C34H32F6N8O/c1-15-8-21-20-5-4-18(43-20)13-48(21)31-25-23(15)19(11-41)24(28-26(34(38,39)40)16(2)9-22(42)44-28)27(35)29(25)45-32(46-31)49-14-33-6-3-7-47(33)12-17(10-33)30(36)37/h9,18,20-21,43H,1,3-8,10,12-14H2,2H3,(H2,42,44)/t18-,20+,21-,33+/m1/s1.

What are the key properties of (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

(4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile has a molecular weight of 682.67 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile is sourced from PubChem (CID 176919754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).