tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate

C26H29F3N8O3 — CID 118893859

IUPACtert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C26H29F3N8O3/c1-25(2,3)40-24(39)34-15-8-12-37(13-9-15)18-7-5-11-32-22(18)36-23(38)20-21(30)33-14-17(35-20)19-16(26(27,28)29)6-4-10-31-19/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,30,33)(H,34,39)(H,32,36,38)
InChIKeyOTBCBVXRAMZZSG-UHFFFAOYSA-N
MW558.57 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 118893859) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID118893859
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Nametert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C26H29F3N8O3/c1-25(2,3)40-24(39)34-15-8-12-37(13-9-15)18-7-5-11-32-22(18)36-23(38)20-21(30)33-14-17(35-20)19-16(26(27,28)29)6-4-10-31-19/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,30,33)(H,34,39)(H,32,36,38)
InChIKeyOTBCBVXRAMZZSG-UHFFFAOYSA-N
XLogP4.28
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (CID 118893859) is tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is OTBCBVXRAMZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-25(2,3)40-24(39)34-15-8-12-37(13-9-15)18-7-5-11-32-22(18)36-23(38)20-21(30)33-14-17(35-20)19-16(26(27,28)29)6-4-10-31-19/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,30,33)(H,34,39)(H,32,36,38).
What are the key properties of tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 558.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[3-amino-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118893859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).