[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone

C27H27F3N6O — CID 175682002

IUPAC[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone
SMILESCc1nc2n3c(c(C4=CCN(C(=O)C5(F)CC5)CC4)cc-2/c(=N/[C@H](C)c2cccc(F)c2F)n1)NCC3
InChIInChI=1S/C27H27F3N6O/c1-15(18-4-3-5-21(28)22(18)29)32-23-20-14-19(24-31-10-13-36(24)25(20)34-16(2)33-23)17-6-11-35(12-7-17)26(37)27(30)8-9-27/h3-6,14-15,31H,7-13H2,1-2H3/b32-23-/t15-/m1/s1
InChIKeySIMYUNHCXPJHKY-YZPPNZSHSA-N
MW508.55 g/mol
LogP4.17
Rot. Bonds4

About [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone

[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone (PubChem CID 175682002) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone
PubChem CID175682002
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone
SMILESCc1nc2n3c(c(C4=CCN(C(=O)C5(F)CC5)CC4)cc-2/c(=N/[C@H](C)c2cccc(F)c2F)n1)NCC3
InChIInChI=1S/C27H27F3N6O/c1-15(18-4-3-5-21(28)22(18)29)32-23-20-14-19(24-31-10-13-36(24)25(20)34-16(2)33-23)17-6-11-35(12-7-17)26(37)27(30)8-9-27/h3-6,14-15,31H,7-13H2,1-2H3/b32-23-/t15-/m1/s1
InChIKeySIMYUNHCXPJHKY-YZPPNZSHSA-N
XLogP4.17
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone with MolForge

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Related Compounds

3-cyclopropyl-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-[(3R)-3-fluoropyrrolidin-1-yl]-7,8,9,10-tetrahydrobenzo[c][2,7]naphthyridin-2-one
CID 178319632
4-[10-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958527
1-methyl-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958530
1-(2-hydroxyethyl)-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958541
1-ethyl-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958542
1-methyl-3-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958543
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]-1-methylpyridin-2-one
CID 169958584
5-[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]-1H-pyridin-2-one
CID 175681997
1-[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]ethanone
CID 175681998
4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one
CID 175681999
3-[4-[10-[(1R)-1-(2,3-difluorophenyl)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 175682001
3-[[(1S)-1-phenylethyl]amino]-8-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 69778509

Frequently Asked Questions

What is the IUPAC name of [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone (CID 175682002) is [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone is Cc1nc2n3c(c(C4=CCN(C(=O)C5(F)CC5)CC4)cc-2/c(=N/[C@H](C)c2cccc(F)c2F)n1)NCC3.
What is the InChIKey of [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone?
The InChIKey is SIMYUNHCXPJHKY-YZPPNZSHSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-15(18-4-3-5-21(28)22(18)29)32-23-20-14-19(24-31-10-13-36(24)25(20)34-16(2)33-23)17-6-11-35(12-7-17)26(37)27(30)8-9-27/h3-6,14-15,31H,7-13H2,1-2H3/b32-23-/t15-/m1/s1.
What are the key properties of [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone?
[4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone has a molecular weight of 508.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-[(1R)-1-(2,3-difluorophenyl)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]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 175682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).