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

C30H35F3N8O3 — CID 118893878

IUPACtert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C30H35F3N8O3/c1-28(2,3)44-27(43)40-29(4)11-14-41(15-12-29)21-6-5-13-35-25(21)39-26(42)23-24(34)36-16-20(38-23)22-18(30(31,32)33)9-10-19(37-22)17-7-8-17/h5-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-4H3,(H2,34,36)(H,40,43)(H,35,39,42)
InChIKeyRORZJBXPAYENJM-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.55
Rot. Bonds6

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

tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 118893878) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate
PubChem CID118893878
Molecular FormulaC30H35F3N8O3
Molecular Weight612.66 g/mol
Exact Mass612.28
IUPAC Nametert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C30H35F3N8O3/c1-28(2,3)44-27(43)40-29(4)11-14-41(15-12-29)21-6-5-13-35-25(21)39-26(42)23-24(34)36-16-20(38-23)22-18(30(31,32)33)9-10-19(37-22)17-7-8-17/h5-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-4H3,(H2,34,36)(H,40,43)(H,35,39,42)
InChIKeyRORZJBXPAYENJM-UHFFFAOYSA-N
XLogP5.55
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.55
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-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate (CID 118893878) is tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is RORZJBXPAYENJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-28(2,3)44-27(43)40-29(4)11-14-41(15-12-29)21-6-5-13-35-25(21)39-26(42)23-24(34)36-16-20(38-23)22-18(30(31,32)33)9-10-19(37-22)17-7-8-17/h5-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-4H3,(H2,34,36)(H,40,43)(H,35,39,42).
What are the key properties of tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[3-amino-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 612.66 g/mol, XLogP of 5.55, 6 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-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 118893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).