12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C30H31F3N6O — CID 58266342

IUPAC12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1
InChIInChI=1S/C30H31F3N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37)/t23-,26-/m0/s1
InChIKeyLRQOCZBVDKEULW-OZXSUGGESA-N
MW548.61 g/mol
LogP5.69
Rot. Bonds6

About 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266342) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266342
Molecular FormulaC30H31F3N6O
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1
InChIInChI=1S/C30H31F3N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37)/t23-,26-/m0/s1
InChIKeyLRQOCZBVDKEULW-OZXSUGGESA-N
XLogP5.69
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

Gdc-0425
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CID 25098429
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8-((trans)-3-Fluoropiperidin-4-yloxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 59176329
2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-[(3R)-piperidin-3-yl]oxyquinoline
CID 59176330
8-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266342) is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.
What is the InChIKey of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is LRQOCZBVDKEULW-OZXSUGGESA-N. The full InChI is InChI=1S/C30H31F3N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37)/t23-,26-/m0/s1.
What are the key properties of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 548.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).