tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C22H25ClFN5O4 — CID 122686821

IUPACtert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)ccnc1N
InChIInChI=1S/C22H25ClFN5O4/c1-22(2,3)33-21(32)29-10-4-5-16(29)20(31)28-17-13(8-9-26-18(17)25)19(30)27-12-6-7-15(24)14(23)11-12/h6-9,11,16H,4-5,10H2,1-3H3,(H2,25,26)(H,27,30)(H,28,31)
InChIKeySYKGEAVSVAIGSX-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 122686821) has the molecular formula C22H25ClFN5O4 and a molecular weight of 477.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID122686821
Molecular FormulaC22H25ClFN5O4
Molecular Weight477.92 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)ccnc1N
InChIInChI=1S/C22H25ClFN5O4/c1-22(2,3)33-21(32)29-10-4-5-16(29)20(31)28-17-13(8-9-26-18(17)25)19(30)27-12-6-7-15(24)14(23)11-12/h6-9,11,16H,4-5,10H2,1-3H3,(H2,25,26)(H,27,30)(H,28,31)
InChIKeySYKGEAVSVAIGSX-UHFFFAOYSA-N
XLogP4.05
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 122686821) is tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)ccnc1N.
What is the InChIKey of tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SYKGEAVSVAIGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O4/c1-22(2,3)33-21(32)29-10-4-5-16(29)20(31)28-17-13(8-9-26-18(17)25)19(30)27-12-6-7-15(24)14(23)11-12/h6-9,11,16H,4-5,10H2,1-3H3,(H2,25,26)(H,27,30)(H,28,31).
What are the key properties of tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 477.92 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122686821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).