tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H36FN7O5 — CID 22965662

IUPACtert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)42(32(45)47-34(4,5)6)25(17-23-18-37-19-38-23)30(43)40-26-12-11-24-27(20-13-15-36-16-14-20)28(41-29(24)39-26)21-7-9-22(35)10-8-21/h7-16,18-19,25H,17H2,1-6H3,(H,37,38)(H2,39,40,41,43)/t25-/m0/s1
InChIKeyPLKUWXXLWGZJIV-VWLOTQADSA-N
MW641.70 g/mol
LogP6.88
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22965662) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22965662
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Nametert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)42(32(45)47-34(4,5)6)25(17-23-18-37-19-38-23)30(43)40-26-12-11-24-27(20-13-15-36-16-14-20)28(41-29(24)39-26)21-7-9-22(35)10-8-21/h7-16,18-19,25H,17H2,1-6H3,(H,37,38)(H2,39,40,41,43)/t25-/m0/s1
InChIKeyPLKUWXXLWGZJIV-VWLOTQADSA-N
XLogP6.88
TPSA155.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22965662) is tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PLKUWXXLWGZJIV-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)42(32(45)47-34(4,5)6)25(17-23-18-37-19-38-23)30(43)40-26-12-11-24-27(20-13-15-36-16-14-20)28(41-29(24)39-26)21-7-9-22(35)10-8-21/h7-16,18-19,25H,17H2,1-6H3,(H,37,38)(H2,39,40,41,43)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 641.70 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22965662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).