[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid

C30H27F3N8O2S — CID 90024522

IUPAC[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)O)[C@H]1n1cc(-c2ccsc2)nn1
InChIInChI=1S/C30H27F3N8O2S/c1-17-13-40(14-25(37-30(42)43)29(17)41-15-24(38-39-41)18-8-10-44-16-18)26-7-9-34-12-23(26)35-11-19-5-6-22(33)28(36-19)27-20(31)3-2-4-21(27)32/h2-10,12,15-17,25,29,35,37H,11,13-14H2,1H3,(H,42,43)/t17-,25+,29-/m0/s1
InChIKeyPLPDLAJKZDBDLN-NRMNNCMLSA-N
MW620.66 g/mol
LogP5.83
Rot. Bonds8

About [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid

[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid (PubChem CID 90024522) has the molecular formula C30H27F3N8O2S and a molecular weight of 620.66 g/mol. Its IUPAC name is [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid
PubChem CID90024522
Molecular FormulaC30H27F3N8O2S
Molecular Weight620.66 g/mol
Exact Mass620.19
IUPAC Name[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)O)[C@H]1n1cc(-c2ccsc2)nn1
InChIInChI=1S/C30H27F3N8O2S/c1-17-13-40(14-25(37-30(42)43)29(17)41-15-24(38-39-41)18-8-10-44-16-18)26-7-9-34-12-23(26)35-11-19-5-6-22(33)28(36-19)27-20(31)3-2-4-21(27)32/h2-10,12,15-17,25,29,35,37H,11,13-14H2,1H3,(H,42,43)/t17-,25+,29-/m0/s1
InChIKeyPLPDLAJKZDBDLN-NRMNNCMLSA-N
XLogP5.83
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid (CID 90024522) is [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid is C[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)O)[C@H]1n1cc(-c2ccsc2)nn1.
What is the InChIKey of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid?
The InChIKey is PLPDLAJKZDBDLN-NRMNNCMLSA-N. The full InChI is InChI=1S/C30H27F3N8O2S/c1-17-13-40(14-25(37-30(42)43)29(17)41-15-24(38-39-41)18-8-10-44-16-18)26-7-9-34-12-23(26)35-11-19-5-6-22(33)28(36-19)27-20(31)3-2-4-21(27)32/h2-10,12,15-17,25,29,35,37H,11,13-14H2,1H3,(H,42,43)/t17-,25+,29-/m0/s1.
What are the key properties of [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid?
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid has a molecular weight of 620.66 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90024522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).