tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

C34H36FN7O5 — CID 59067857

IUPACtert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)38-25(17-23-18-37-19-42(23)32(45)47-34(4,5)6)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,38,44)(H2,39,40,41,43)/t25-/m0/s1
InChIKeyNXQIRDXZPLIECV-VWLOTQADSA-N
MW641.70 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 59067857) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
PubChem CID59067857
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Nametert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)38-25(17-23-18-37-19-42(23)32(45)47-34(4,5)6)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,38,44)(H2,39,40,41,43)/t25-/m0/s1
InChIKeyNXQIRDXZPLIECV-VWLOTQADSA-N
XLogP6.49
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate with MolForge

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Related Compounds

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CID 11093672
{1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 473856
Histidyltryptophyldiketopiperazine
CID 24066854
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
methyl N-[(1S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-2-piperidyl]-1H-imidazol-5-yl]-1-piperidyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58449433
octanoyl-His-D-Phe-Arg-Trp-NH2
CID 10078903
nonanoyl-His-D-Phe-Arg-Trp-NH2
CID 11158573
myristoyl-His-D-Phe-Arg-Trp-NH2
CID 11239907
heptadecanoyl-His-D-Phe-Arg-Trp-NH2
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CID 11423083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 59067857) is tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The InChIKey is NXQIRDXZPLIECV-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-33(2,3)46-31(44)38-25(17-23-18-37-19-42(23)32(45)47-34(4,5)6)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,38,44)(H2,39,40,41,43)/t25-/m0/s1.
What are the key properties of tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2S)-3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 59067857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).