tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C29H29F3N4O4 — CID 170762423

IUPACtert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C29H29F3N4O4/c1-29(2,3)40-28(37)36-13-5-6-18(36)16-38-23-15-33-12-10-19(23)25-24(26-21(35-25)7-4-11-34-26)17-8-9-20(30)22(14-17)39-27(31)32/h4,7-12,14-15,18,27,35H,5-6,13,16H2,1-3H3/t18-/m0/s1
InChIKeyYVUAWVKHNZRINT-SFHVURJKSA-N
MW554.57 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170762423) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID170762423
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Nametert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C29H29F3N4O4/c1-29(2,3)40-28(37)36-13-5-6-18(36)16-38-23-15-33-12-10-19(23)25-24(26-21(35-25)7-4-11-34-26)17-8-9-20(30)22(14-17)39-27(31)32/h4,7-12,14-15,18,27,35H,5-6,13,16H2,1-3H3/t18-/m0/s1
InChIKeyYVUAWVKHNZRINT-SFHVURJKSA-N
XLogP6.81
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 175987201
tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762206
tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762220
tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
CID 170762464
4-fluoro-3-[2-[3-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
CID 170762237
tert-butyl 2-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762456
tert-butyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 97172907
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 169185619
2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
CID 170762389
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 170762423) is tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccc(F)c(OC(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YVUAWVKHNZRINT-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-29(2,3)40-28(37)36-13-5-6-18(36)16-38-23-15-33-12-10-19(23)25-24(26-21(35-25)7-4-11-34-26)17-8-9-20(30)22(14-17)39-27(31)32/h4,7-12,14-15,18,27,35H,5-6,13,16H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170762423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).