tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C22H31FN4O2 — CID 122501340

IUPACtert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(N)CN)c1
InChIInChI=1S/C22H31FN4O2/c1-20(2,3)29-19(28)27-21(4,5)15-11-17(14-7-9-16(23)10-8-14)26-18(12-15)22(6,25)13-24/h7-12H,13,24-25H2,1-6H3,(H,27,28)
InChIKeyYTBOPHFELUAITP-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 122501340) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID122501340
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Nametert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(N)CN)c1
InChIInChI=1S/C22H31FN4O2/c1-20(2,3)29-19(28)27-21(4,5)15-11-17(14-7-9-16(23)10-8-14)26-18(12-15)22(6,25)13-24/h7-12H,13,24-25H2,1-6H3,(H,27,28)
InChIKeyYTBOPHFELUAITP-UHFFFAOYSA-N
XLogP3.78
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 122501340) is tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(N)CN)c1.
What is the InChIKey of tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is YTBOPHFELUAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-20(2,3)29-19(28)27-21(4,5)15-11-17(14-7-9-16(23)10-8-14)26-18(12-15)22(6,25)13-24/h7-12H,13,24-25H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 402.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(1,2-diaminopropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 122501340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).