[(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]methylcarbamic acid

C21H23F5N6O3 — CID 155341315

IUPAC[(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]methylcarbamic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@H](CNC(=O)O)C3
InChIInChI=1S/C21H23F5N6O3/c1-10-6-14-12(9-31(10)19(33)29-13-3-5-27-16(15(13)22)18(23)24)17-21(25,26)4-2-11(7-28-20(34)35)8-32(17)30-14/h3,5,10-11,18,28H,2,4,6-9H2,1H3,(H,34,35)(H,27,29,33)/t10-,11+/m1/s1
InChIKeyRQUVQLXWQHATQP-MNOVXSKESA-N
MW502.44 g/mol
LogP4.10
Rot. Bonds4

About [(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]methylcarbamic acid

[(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]methylcarbamic acid (PubChem CID 155341315) has the molecular formula C21H23F5N6O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is [(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]methylcarbamic acid.

Molecular Properties

Compound Name[(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]methylcarbamic acid
PubChem CID155341315
Molecular FormulaC21H23F5N6O3
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name[(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]methylcarbamic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@H](CNC(=O)O)C3
InChIInChI=1S/C21H23F5N6O3/c1-10-6-14-12(9-31(10)19(33)29-13-3-5-27-16(15(13)22)18(23)24)17-21(25,26)4-2-11(7-28-20(34)35)8-32(17)30-14/h3,5,10-11,18,28H,2,4,6-9H2,1H3,(H,34,35)(H,27,29,33)/t10-,11+/m1/s1
InChIKeyRQUVQLXWQHATQP-MNOVXSKESA-N
XLogP4.10
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]methylcarbamic acid?
The IUPAC name of [(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]methylcarbamic acid (CID 155341315) is [(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]methylcarbamic acid.
What is the SMILES notation for [(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]methylcarbamic acid?
The canonical SMILES for [(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]methylcarbamic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@H](CNC(=O)O)C3.
What is the InChIKey of [(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]methylcarbamic acid?
The InChIKey is RQUVQLXWQHATQP-MNOVXSKESA-N. The full InChI is InChI=1S/C21H23F5N6O3/c1-10-6-14-12(9-31(10)19(33)29-13-3-5-27-16(15(13)22)18(23)24)17-21(25,26)4-2-11(7-28-20(34)35)8-32(17)30-14/h3,5,10-11,18,28H,2,4,6-9H2,1H3,(H,34,35)(H,27,29,33)/t10-,11+/m1/s1.
What are the key properties of [(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]methylcarbamic acid?
[(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]methylcarbamic acid has a molecular weight of 502.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]methylcarbamic acid is sourced from PubChem (CID 155341315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).