benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C38H37F3N4O5 — CID 70655950

IUPACbenzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4=CCN(C(=O)OCc5ccccc5)CC4)cc3F)n2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H37F3N4O5/c1-22-16-26(19-33(46)38(22,2)49)27-10-13-42-20-32(27)44-36(47)31-9-8-28(39)35(43-31)34-29(40)17-25(18-30(34)41)24-11-14-45(15-12-24)37(48)50-21-23-6-4-3-5-7-23/h3-11,13,17-18,20,22,26,33,46,49H,12,14-16,19,21H2,1-2H3,(H,44,47)/t22-,26+,33+,38+/m0/s1
InChIKeyJVFLFMPNCGMCAC-MWNZPHJRSA-N
MW686.73 g/mol
LogP6.86
Rot. Bonds7

About benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70655950) has the molecular formula C38H37F3N4O5 and a molecular weight of 686.73 g/mol. Its IUPAC name is benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70655950
Molecular FormulaC38H37F3N4O5
Molecular Weight686.73 g/mol
Exact Mass686.27
IUPAC Namebenzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4=CCN(C(=O)OCc5ccccc5)CC4)cc3F)n2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H37F3N4O5/c1-22-16-26(19-33(46)38(22,2)49)27-10-13-42-20-32(27)44-36(47)31-9-8-28(39)35(43-31)34-29(40)17-25(18-30(34)41)24-11-14-45(15-12-24)37(48)50-21-23-6-4-3-5-7-23/h3-11,13,17-18,20,22,26,33,46,49H,12,14-16,19,21H2,1-2H3,(H,44,47)/t22-,26+,33+,38+/m0/s1
InChIKeyJVFLFMPNCGMCAC-MWNZPHJRSA-N
XLogP6.86
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.73
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70655950) is benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4=CCN(C(=O)OCc5ccccc5)CC4)cc3F)n2)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JVFLFMPNCGMCAC-MWNZPHJRSA-N. The full InChI is InChI=1S/C38H37F3N4O5/c1-22-16-26(19-33(46)38(22,2)49)27-10-13-42-20-32(27)44-36(47)31-9-8-28(39)35(43-31)34-29(40)17-25(18-30(34)41)24-11-14-45(15-12-24)37(48)50-21-23-6-4-3-5-7-23/h3-11,13,17-18,20,22,26,33,46,49H,12,14-16,19,21H2,1-2H3,(H,44,47)/t22-,26+,33+,38+/m0/s1.
What are the key properties of benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 686.73 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[6-[[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70655950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).