tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate

C22H26F3N7O4 — CID 164938401

IUPACtert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C(F)(F)F)cn2)n[nH]1
InChIInChI=1S/C22H26F3N7O4/c1-21(2,3)36-20(33)27-7-5-9-35-19-18(14(34-4)6-8-26-19)13-10-16(32-31-13)30-17-12-28-15(11-29-17)22(23,24)25/h6,8,10-12H,5,7,9H2,1-4H3,(H,27,33)(H2,29,30,31,32)
InChIKeyKQVGVGJHPQJPRC-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.33
Rot. Bonds9

About tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 164938401) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate
PubChem CID164938401
Molecular FormulaC22H26F3N7O4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC Nametert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C(F)(F)F)cn2)n[nH]1
InChIInChI=1S/C22H26F3N7O4/c1-21(2,3)36-20(33)27-7-5-9-35-19-18(14(34-4)6-8-26-19)13-10-16(32-31-13)30-17-12-28-15(11-29-17)22(23,24)25/h6,8,10-12H,5,7,9H2,1-4H3,(H,27,33)(H2,29,30,31,32)
InChIKeyKQVGVGJHPQJPRC-UHFFFAOYSA-N
XLogP4.33
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate with MolForge

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Related Compounds

Prexasertib
CID 46700756
Chk1-IN-5
CID 130299459
Ly-2880070
CID 56968075
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
US11564920, Example 16
CID 167844796
US11564920, Example 1
CID 167844781
US11564920, Example 4
CID 167844784
US10772893, Example 52
CID 118890475
US10772893, Example 56
CID 118890678
US10772893, Example 54
CID 122595672
(S)-5-((5-(4-((1-aminopropan-2-yl)oxy)phenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile trifluroacetate
CID 155487849
Prexasertib trifluroacetate
CID 155487852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate (CID 164938401) is tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate is COc1ccnc(OCCCNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C(F)(F)F)cn2)n[nH]1.
What is the InChIKey of tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate?
The InChIKey is KQVGVGJHPQJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-21(2,3)36-20(33)27-7-5-9-35-19-18(14(34-4)6-8-26-19)13-10-16(32-31-13)30-17-12-28-15(11-29-17)22(23,24)25/h6,8,10-12H,5,7,9H2,1-4H3,(H,27,33)(H2,29,30,31,32).
What are the key properties of tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate has a molecular weight of 509.49 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-methoxy-3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 164938401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).