tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate

C27H31F3N8O3S — CID 118249046

IUPACtert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1
InChIInChI=1S/C27H31F3N8O3S/c1-25(2,3)41-24(40)35-15-26(17-8-4-5-11-33-17)9-13-38(14-10-26)22-18(21(32)39)36-23(20(31)37-22)42-16-7-6-12-34-19(16)27(28,29)30/h4-8,11-12H,9-10,13-15H2,1-3H3,(H2,31,37)(H2,32,39)(H,35,40)
InChIKeyBGXGKUBBRSGTHA-UHFFFAOYSA-N
MW604.66 g/mol
LogP4.18
Rot. Bonds7

About tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate (PubChem CID 118249046) has the molecular formula C27H31F3N8O3S and a molecular weight of 604.66 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate
PubChem CID118249046
Molecular FormulaC27H31F3N8O3S
Molecular Weight604.66 g/mol
Exact Mass604.22
IUPAC Nametert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1
InChIInChI=1S/C27H31F3N8O3S/c1-25(2,3)41-24(40)35-15-26(17-8-4-5-11-33-17)9-13-38(14-10-26)22-18(21(32)39)36-23(20(31)37-22)42-16-7-6-12-34-19(16)27(28,29)30/h4-8,11-12H,9-10,13-15H2,1-3H3,(H2,31,37)(H2,32,39)(H,35,40)
InChIKeyBGXGKUBBRSGTHA-UHFFFAOYSA-N
XLogP4.18
TPSA162.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate (CID 118249046) is tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The InChIKey is BGXGKUBBRSGTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3S/c1-25(2,3)41-24(40)35-15-26(17-8-4-5-11-33-17)9-13-38(14-10-26)22-18(21(32)39)36-23(20(31)37-22)42-16-7-6-12-34-19(16)27(28,29)30/h4-8,11-12H,9-10,13-15H2,1-3H3,(H2,31,37)(H2,32,39)(H,35,40).
What are the key properties of tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate has a molecular weight of 604.66 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-amino-3-carbamoyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 118249046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).