tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate

C34H39ClFN5O3 — CID 68761594

IUPACtert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C)(CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClFN5O3/c1-33(2,3)44-32(43)39-34(4,5)20-27(22-9-11-24(35)12-10-22)31(42)41-17-15-40(16-18-41)29-26-13-14-37-30(26)38-21-28(29)23-7-6-8-25(36)19-23/h6-14,19,21,27H,15-18,20H2,1-5H3,(H,37,38)(H,39,43)
InChIKeyBMMJACRRGRLUTB-UHFFFAOYSA-N
MW620.17 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate

tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate (PubChem CID 68761594) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
PubChem CID68761594
Molecular FormulaC34H39ClFN5O3
Molecular Weight620.17 g/mol
Exact Mass619.27
IUPAC Nametert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C)(CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClFN5O3/c1-33(2,3)44-32(43)39-34(4,5)20-27(22-9-11-24(35)12-10-22)31(42)41-17-15-40(16-18-41)29-26-13-14-37-30(26)38-21-28(29)23-7-6-8-25(36)19-23/h6-14,19,21,27H,15-18,20H2,1-5H3,(H,37,38)(H,39,43)
InChIKeyBMMJACRRGRLUTB-UHFFFAOYSA-N
XLogP7.15
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate (CID 68761594) is tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate is CC(C)(CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate?
The InChIKey is BMMJACRRGRLUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c1-33(2,3)44-32(43)39-34(4,5)20-27(22-9-11-24(35)12-10-22)31(42)41-17-15-40(16-18-41)29-26-13-14-37-30(26)38-21-28(29)23-7-6-8-25(36)19-23/h6-14,19,21,27H,15-18,20H2,1-5H3,(H,37,38)(H,39,43).
What are the key properties of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate?
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate has a molecular weight of 620.17 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68761594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).