tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

C34H39ClFN5O3 — CID 86649340

IUPACtert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClFN5O3/c1-22(2)41(33(43)44-34(3,4)5)21-28(23-10-12-24(35)13-11-23)32(42)40-18-16-39(17-19-40)30-26-14-15-37-31(26)38-20-27(30)25-8-6-7-9-29(25)36/h6-15,20,22,28H,16-19,21H2,1-5H3,(H,37,38)/t28-/m1/s1
InChIKeyOODNCLLBHFGCRW-MUUNZHRXSA-N
MW620.17 g/mol
LogP7.10
Rot. Bonds7

About tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 86649340) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
PubChem CID86649340
Molecular FormulaC34H39ClFN5O3
Molecular Weight620.17 g/mol
Exact Mass619.27
IUPAC Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClFN5O3/c1-22(2)41(33(43)44-34(3,4)5)21-28(23-10-12-24(35)13-11-23)32(42)40-18-16-39(17-19-40)30-26-14-15-37-31(26)38-20-27(30)25-8-6-7-9-29(25)36/h6-15,20,22,28H,16-19,21H2,1-5H3,(H,37,38)/t28-/m1/s1
InChIKeyOODNCLLBHFGCRW-MUUNZHRXSA-N
XLogP7.10
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

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(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
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MAT-POS-61f37a1a-13
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(R)-2-amino-1-(4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 86649340) is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The InChIKey is OODNCLLBHFGCRW-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c1-22(2)41(33(43)44-34(3,4)5)21-28(23-10-12-24(35)13-11-23)32(42)40-18-16-39(17-19-40)30-26-14-15-37-31(26)38-20-27(30)25-8-6-7-9-29(25)36/h6-15,20,22,28H,16-19,21H2,1-5H3,(H,37,38)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 620.17 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 86649340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).