tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C36H41ClFN5O3 — CID 68761232

IUPACtert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)CCC1(C)C
InChIInChI=1S/C36H41ClFN5O3/c1-35(2,3)46-34(45)43-29(13-15-36(43,4)5)30(24-11-12-27(37)28(38)21-24)33(44)42-19-17-41(18-20-42)31-25-14-16-39-32(25)40-22-26(31)23-9-7-6-8-10-23/h6-12,14,16,21-22,29-30H,13,15,17-20H2,1-5H3,(H,39,40)/t29?,30-/m0/s1
InChIKeyFOGNEODDZRLVIZ-ZSXSBBPPSA-N
MW646.21 g/mol
LogP7.63
Rot. Bonds5

About tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 68761232) has the molecular formula C36H41ClFN5O3 and a molecular weight of 646.21 g/mol. Its IUPAC name is tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID68761232
Molecular FormulaC36H41ClFN5O3
Molecular Weight646.21 g/mol
Exact Mass645.29
IUPAC Nametert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)CCC1(C)C
InChIInChI=1S/C36H41ClFN5O3/c1-35(2,3)46-34(45)43-29(13-15-36(43,4)5)30(24-11-12-27(37)28(38)21-24)33(44)42-19-17-41(18-20-42)31-25-14-16-39-32(25)40-22-26(31)23-9-7-6-8-10-23/h6-12,14,16,21-22,29-30H,13,15,17-20H2,1-5H3,(H,39,40)/t29?,30-/m0/s1
InChIKeyFOGNEODDZRLVIZ-ZSXSBBPPSA-N
XLogP7.63
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 25265683
4-amino-N-(1-(4-chlorophenyl)ethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602095
4-amino-N-(1-(4-chlorophenyl)propyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602096
4-amino-N-((4-chlorophenyl)(cyclopropyl)methyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602097
4-amino-N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602178
4-amino-N-(1-(4-chlorophenyl)-4-(dimethylamino)butyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602264
N-((4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methyl)-4-chlorobenzamide
CID 45141621
4-Amino-N-(4-chloro-2-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142025
4-Amino-N-(4-chlorobenzyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 68761232) is tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)CCC1(C)C.
What is the InChIKey of tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is FOGNEODDZRLVIZ-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H41ClFN5O3/c1-35(2,3)46-34(45)43-29(13-15-36(43,4)5)30(24-11-12-27(37)28(38)21-24)33(44)42-19-17-41(18-20-42)31-25-14-16-39-32(25)40-22-26(31)23-9-7-6-8-10-23/h6-12,14,16,21-22,29-30H,13,15,17-20H2,1-5H3,(H,39,40)/t29?,30-/m0/s1.
What are the key properties of tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 646.21 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68761232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).