tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

C21H32FN5O4 — CID 143263689

IUPACtert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2CCC(F)CC2)CC1
InChIInChI=1S/C21H32FN5O4/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)24-19(29)17-16(12-23-26-17)25-18(28)13-4-6-14(22)7-5-13/h12-15H,4-11H2,1-3H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyIDHUHYIITDHGAD-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 143263689) has the molecular formula C21H32FN5O4 and a molecular weight of 437.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID143263689
Molecular FormulaC21H32FN5O4
Molecular Weight437.52 g/mol
Exact Mass437.24
IUPAC Nametert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2CCC(F)CC2)CC1
InChIInChI=1S/C21H32FN5O4/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)24-19(29)17-16(12-23-26-17)25-18(28)13-4-6-14(22)7-5-13/h12-15H,4-11H2,1-3H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyIDHUHYIITDHGAD-UHFFFAOYSA-N
XLogP3.01
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (CID 143263689) is tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2CCC(F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IDHUHYIITDHGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O4/c1-21(2,3)31-20(30)27-10-8-15(9-11-27)24-19(29)17-16(12-23-26-17)25-18(28)13-4-6-14(22)7-5-13/h12-15H,4-11H2,1-3H3,(H,23,26)(H,24,29)(H,25,28).
What are the key properties of tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-fluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143263689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).