tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C43H51FN8O3S — CID 172843928

IUPACtert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7cccnc7)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C43H51FN8O3S/c1-42(2,3)55-41(54)49-43(4)16-23-52(24-17-43)38-28-47-39(29-46-38)56-35-9-5-8-33(26-35)48-40(53)31-10-11-37(36(44)25-31)51-21-14-34(15-22-51)50-19-12-30(13-20-50)32-7-6-18-45-27-32/h5-12,18,25-29,34H,13-17,19-24H2,1-4H3,(H,48,53)(H,49,54)
InChIKeyXDVRWZFVTUUJQU-UHFFFAOYSA-N
MW779.00 g/mol
LogP8.06
Rot. Bonds9

About tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 172843928) has the molecular formula C43H51FN8O3S and a molecular weight of 779.00 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID172843928
Molecular FormulaC43H51FN8O3S
Molecular Weight779.00 g/mol
Exact Mass778.38
IUPAC Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7cccnc7)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C43H51FN8O3S/c1-42(2,3)55-41(54)49-43(4)16-23-52(24-17-43)38-28-47-39(29-46-38)56-35-9-5-8-33(26-35)48-40(53)31-10-11-37(36(44)25-31)51-21-14-34(15-22-51)50-19-12-30(13-20-50)32-7-6-18-45-27-32/h5-12,18,25-29,34H,13-17,19-24H2,1-4H3,(H,48,53)(H,49,54)
InChIKeyXDVRWZFVTUUJQU-UHFFFAOYSA-N
XLogP8.06
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 172843928) is tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7cccnc7)CC6)CC5)c(F)c4)c3)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is XDVRWZFVTUUJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN8O3S/c1-42(2,3)55-41(54)49-43(4)16-23-52(24-17-43)38-28-47-39(29-46-38)56-35-9-5-8-33(26-35)48-40(53)31-10-11-37(36(44)25-31)51-21-14-34(15-22-51)50-19-12-30(13-20-50)32-7-6-18-45-27-32/h5-12,18,25-29,34H,13-17,19-24H2,1-4H3,(H,48,53)(H,49,54).
What are the key properties of tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 779.00 g/mol, XLogP of 8.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 172843928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).