3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

C27H26F3N7O — CID 176632974

IUPAC3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
SMILESCc1nc2n3c(c(C4=CCN(C(=O)CC#N)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C27H26F3N7O/c1-15(18-4-3-5-19(23(18)28)24(29)30)33-25-21-14-20(17-7-11-36(12-8-17)22(38)6-9-31)26-32-10-13-37(26)27(21)35-16(2)34-25/h3-5,7,14-15,24,32H,6,8,10-13H2,1-2H3/b33-25-/t15-/m1/s1
InChIKeyUEUFODAFRFLYMQ-QCGHMPDESA-N
MW521.55 g/mol
LogP4.38
Rot. Bonds5

About 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (PubChem CID 176632974) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
PubChem CID176632974
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
SMILESCc1nc2n3c(c(C4=CCN(C(=O)CC#N)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C27H26F3N7O/c1-15(18-4-3-5-19(23(18)28)24(29)30)33-25-21-14-20(17-7-11-36(12-8-17)22(38)6-9-31)26-32-10-13-37(26)27(21)35-16(2)34-25/h3-5,7,14-15,24,32H,6,8,10-13H2,1-2H3/b33-25-/t15-/m1/s1
InChIKeyUEUFODAFRFLYMQ-QCGHMPDESA-N
XLogP4.38
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (CID 176632974) is 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is Cc1nc2n3c(c(C4=CCN(C(=O)CC#N)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The InChIKey is UEUFODAFRFLYMQ-QCGHMPDESA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-15(18-4-3-5-19(23(18)28)24(29)30)33-25-21-14-20(17-7-11-36(12-8-17)22(38)6-9-31)26-32-10-13-37(26)27(21)35-16(2)34-25/h3-5,7,14-15,24,32H,6,8,10-13H2,1-2H3/b33-25-/t15-/m1/s1.
What are the key properties of 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile has a molecular weight of 521.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 176632974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).