methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate

C22H25F5N6O3 — CID 162716767

IUPACmethyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)Nc1ccnc(C(F)F)c1F)C3
InChIInChI=1S/C22H25F5N6O3/c1-11-7-15-13(10-32(11)20(34)30-14-4-6-28-17(16(14)23)19(24)25)18-22(26,27)5-3-12(9-33(18)31-15)8-29-21(35)36-2/h4,6,11-12,19H,3,5,7-10H2,1-2H3,(H,29,35)(H,28,30,34)/t11-,12+/m1/s1
InChIKeyRCCUGOIJYJUZDR-NEPJUHHUSA-N
MW516.47 g/mol
LogP4.19
Rot. Bonds4

About methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate

methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate (PubChem CID 162716767) has the molecular formula C22H25F5N6O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
PubChem CID162716767
Molecular FormulaC22H25F5N6O3
Molecular Weight516.47 g/mol
Exact Mass516.19
IUPAC Namemethyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)Nc1ccnc(C(F)F)c1F)C3
InChIInChI=1S/C22H25F5N6O3/c1-11-7-15-13(10-32(11)20(34)30-14-4-6-28-17(16(14)23)19(24)25)18-22(26,27)5-3-12(9-33(18)31-15)8-29-21(35)36-2/h4,6,11-12,19H,3,5,7-10H2,1-2H3,(H,29,35)(H,28,30,34)/t11-,12+/m1/s1
InChIKeyRCCUGOIJYJUZDR-NEPJUHHUSA-N
XLogP4.19
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate (CID 162716767) is methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate is COC(=O)NC[C@@H]1CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)Nc1ccnc(C(F)F)c1F)C3.
What is the InChIKey of methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate?
The InChIKey is RCCUGOIJYJUZDR-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H25F5N6O3/c1-11-7-15-13(10-32(11)20(34)30-14-4-6-28-17(16(14)23)19(24)25)18-22(26,27)5-3-12(9-33(18)31-15)8-29-21(35)36-2/h4,6,11-12,19H,3,5,7-10H2,1-2H3,(H,29,35)(H,28,30,34)/t11-,12+/m1/s1.
What are the key properties of methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate?
methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate has a molecular weight of 516.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate is sourced from PubChem (CID 162716767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).