tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate

C17H16F3N5O2 — CID 155593993

IUPACtert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Nc2ccc(C(F)(F)F)cc2)c(C#N)n1
InChIInChI=1S/C17H16F3N5O2/c1-16(2,3)27-15(26)25-13-9-22-14(12(8-21)24-13)23-11-6-4-10(5-7-11)17(18,19)20/h4-7,9H,1-3H3,(H,22,23)(H,24,25,26)
InChIKeyDPRRPNQFCJBHDP-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate

tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate (PubChem CID 155593993) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate
PubChem CID155593993
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Nametert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Nc2ccc(C(F)(F)F)cc2)c(C#N)n1
InChIInChI=1S/C17H16F3N5O2/c1-16(2,3)27-15(26)25-13-9-22-14(12(8-21)24-13)23-11-6-4-10(5-7-11)17(18,19)20/h4-7,9H,1-3H3,(H,22,23)(H,24,25,26)
InChIKeyDPRRPNQFCJBHDP-UHFFFAOYSA-N
XLogP4.46
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
3-amino-6-[4-(trifluoromethyl)anilino]pyridine-2-carbonitrile
CID 103467409
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate
CID 142495438
tert-butyl N-[2-pyridin-3-yl-4-[4-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 46951403
tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 24996166
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]carbamate
CID 130338485
tert-butyl N-[5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]carbamate
CID 175983977
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate (CID 155593993) is tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc(Nc2ccc(C(F)(F)F)cc2)c(C#N)n1.
What is the InChIKey of tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate?
The InChIKey is DPRRPNQFCJBHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-16(2,3)27-15(26)25-13-9-22-14(12(8-21)24-13)23-11-6-4-10(5-7-11)17(18,19)20/h4-7,9H,1-3H3,(H,22,23)(H,24,25,26).
What are the key properties of tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate?
tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate has a molecular weight of 379.34 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate is sourced from PubChem (CID 155593993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).