tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate

C21H23ClFN3O3 — CID 155299126

IUPACtert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(NC(=O)C3CC3)c2)c(F)c1Cl
InChIInChI=1S/C21H23ClFN3O3/c1-21(2,3)29-20(28)25-11-14-6-7-15(18(23)17(14)22)13-8-9-24-16(10-13)26-19(27)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyOJQLPWROZGWTSC-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate (PubChem CID 155299126) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate
PubChem CID155299126
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Nametert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(NC(=O)C3CC3)c2)c(F)c1Cl
InChIInChI=1S/C21H23ClFN3O3/c1-21(2,3)29-20(28)25-11-14-6-7-15(18(23)17(14)22)13-8-9-24-16(10-13)26-19(27)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyOJQLPWROZGWTSC-UHFFFAOYSA-N
XLogP4.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate (CID 155299126) is tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(NC(=O)C3CC3)c2)c(F)c1Cl.
What is the InChIKey of tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is OJQLPWROZGWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-21(2,3)29-20(28)25-11-14-6-7-15(18(23)17(14)22)13-8-9-24-16(10-13)26-19(27)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 419.88 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 155299126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).