tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate

C27H27BrF2N4O4 — CID 131736114

IUPACtert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C27H27BrF2N4O4/c1-27(2,3)38-26(36)31-22(10-12-37-16-17-7-5-4-6-8-17)24-32-33-11-9-21(28)23(33)25(35)34(24)20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)/t22-/m0/s1
InChIKeyRLTBIFCCRTVYCP-QFIPXVFZSA-N
MW589.44 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate

tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate (PubChem CID 131736114) has the molecular formula C27H27BrF2N4O4 and a molecular weight of 589.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate
PubChem CID131736114
Molecular FormulaC27H27BrF2N4O4
Molecular Weight589.44 g/mol
Exact Mass588.12
IUPAC Nametert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C27H27BrF2N4O4/c1-27(2,3)38-26(36)31-22(10-12-37-16-17-7-5-4-6-8-17)24-32-33-11-9-21(28)23(33)25(35)34(24)20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)/t22-/m0/s1
InChIKeyRLTBIFCCRTVYCP-QFIPXVFZSA-N
XLogP5.70
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamido)benzoate
CID 22514434
2-[[3-Bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 70979205
[1-[[3-Bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
CID 70979819
(S)-Benzyl 1-(3-bromo-2-(5-fluoropyridin-3-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722050
(S)-Benzyl 1-(3-bromo-2-(6-(trifluoromethyl)pyridin-2-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722053
(S)-tert-Butyl 4-(benzyloxy)-1-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxobutan-2-ylcarbamate
CID 86722061
(2S,4R)-tert-Butyl 4-(benzyloxy)-2-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1 H-pyrrol-1-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 86722063
tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 90200579
Tert-butyl 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 90200734
[1-[5-Cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
CID 118433745
(S)-2-(1-Amino-3-(benzyloxy)propyl)-3-(3,5-difluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 118433824
2-(1-Amino-3-phenylmethoxypropyl)-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 118433825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate (CID 131736114) is tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate?
The InChIKey is RLTBIFCCRTVYCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27BrF2N4O4/c1-27(2,3)38-26(36)31-22(10-12-37-16-17-7-5-4-6-8-17)24-32-33-11-9-21(28)23(33)25(35)34(24)20-14-18(29)13-19(30)15-20/h4-9,11,13-15,22H,10,12,16H2,1-3H3,(H,31,36)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate?
tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate has a molecular weight of 589.44 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamate is sourced from PubChem (CID 131736114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).