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

C30H36F3N9O4 — CID 140701828

IUPACtert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C30H36F3N9O4/c1-29(2,3)46-28(44)37-18-8-11-41(12-9-18)21-5-4-10-35-26(21)40-27(43)24-25(34)36-17-20(38-24)23-19(30(31,32)33)6-7-22(39-23)42-13-15-45-16-14-42/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H2,34,36)(H,37,44)(H,35,40,43)
InChIKeyUEFWCJMLTOOEOP-UHFFFAOYSA-N
MW643.67 g/mol
LogP4.12
Rot. Bonds6

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

tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 140701828) has the molecular formula C30H36F3N9O4 and a molecular weight of 643.67 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-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-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID140701828
Molecular FormulaC30H36F3N9O4
Molecular Weight643.67 g/mol
Exact Mass643.28
IUPAC Nametert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C30H36F3N9O4/c1-29(2,3)46-28(44)37-18-8-11-41(12-9-18)21-5-4-10-35-26(21)40-27(43)24-25(34)36-17-20(38-24)23-19(30(31,32)33)6-7-22(39-23)42-13-15-45-16-14-42/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H2,34,36)(H,37,44)(H,35,40,43)
InChIKeyUEFWCJMLTOOEOP-UHFFFAOYSA-N
XLogP4.12
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-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-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (CID 140701828) is tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-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-[6-morpholin-4-yl-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-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is UEFWCJMLTOOEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N9O4/c1-29(2,3)46-28(44)37-18-8-11-41(12-9-18)21-5-4-10-35-26(21)40-27(43)24-25(34)36-17-20(38-24)23-19(30(31,32)33)6-7-22(39-23)42-13-15-45-16-14-42/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H2,34,36)(H,37,44)(H,35,40,43).
What are the key properties of tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 643.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140701828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).