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

C34H33F7N6O — CID 176919418

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

3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 176919418) has the molecular formula C34H33F7N6O and a molecular weight of 674.67 g/mol. Its IUPAC name is 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 176919418
• Molecular Formula: C34H33F7N6O
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.26
• IUPAC Name: 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc4c(F)c(-c5cc(N)cc(C)c5C(F)(F)F)c(F)c1c24)N3
• InChI: InChI=1S/C34H33F7N6O/c1-15-9-22-21-5-4-19(43-21)13-47(22)31-25-23(15)27(35)24(20-10-18(42)8-16(2)26(20)34(39,40)41)28(36)29(25)44-32(45-31)48-14-33-6-3-7-46(33)12-17(11-33)30(37)38/h8,10,19,21-22,43H,1,3-7,9,11-14,42H2,2H3/t19-,21+,22-,33+/m1/s1
• InChIKey: XICXVWIBPVNKKY-IJKYHPFPSA-N
• XLogP: 6.98
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 176919418) is 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline.

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

The canonical SMILES for 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc4c(F)c(-c5cc(N)cc(C)c5C(F)(F)F)c(F)c1c24)N3.

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

The InChIKey is XICXVWIBPVNKKY-IJKYHPFPSA-N. The full InChI is InChI=1S/C34H33F7N6O/c1-15-9-22-21-5-4-19(43-21)13-47(22)31-25-23(15)27(35)24(20-10-18(42)8-16(2)26(20)34(39,40)41)28(36)29(25)44-32(45-31)48-14-33-6-3-7-46(33)12-17(11-33)30(37)38/h8,10,19,21-22,43H,1,3-7,9,11-14,42H2,2H3/t19-,21+,22-,33+/m1/s1.

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

3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 674.67 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,8R)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176919418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).