tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

C30H36F2N4O6 — CID 151777474

IUPACtert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H36F2N4O6/c1-28(2,3)42-27(40)36-17-12-21-22(36)10-11-24(33-21)34-25(38)23(18-37)35(4)26(39)29(13-15-30(31,32)16-14-29)19-6-8-20(41-5)9-7-19/h6-12,17,23,37H,13-16,18H2,1-5H3,(H,33,34,38)/t23-/m1/s1/i4D3
InChIKeyRTWSXFNLGJYHRW-VDIBLUDRSA-N
MW589.65 g/mol
LogP4.73
Rot. Bonds8

About tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 151777474) has the molecular formula C30H36F2N4O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID151777474
Molecular FormulaC30H36F2N4O6
Molecular Weight589.65 g/mol
Exact Mass589.28
IUPAC Nametert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H36F2N4O6/c1-28(2,3)42-27(40)36-17-12-21-22(36)10-11-24(33-21)34-25(38)23(18-37)35(4)26(39)29(13-15-30(31,32)16-14-29)19-6-8-20(41-5)9-7-19/h6-12,17,23,37H,13-16,18H2,1-5H3,(H,33,34,38)/t23-/m1/s1/i4D3
InChIKeyRTWSXFNLGJYHRW-VDIBLUDRSA-N
XLogP4.73
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 151777474) is tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is [2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is RTWSXFNLGJYHRW-VDIBLUDRSA-N. The full InChI is InChI=1S/C30H36F2N4O6/c1-28(2,3)42-27(40)36-17-12-21-22(36)10-11-24(33-21)34-25(38)23(18-37)35(4)26(39)29(13-15-30(31,32)16-14-29)19-6-8-20(41-5)9-7-19/h6-12,17,23,37H,13-16,18H2,1-5H3,(H,33,34,38)/t23-/m1/s1/i4D3.
What are the key properties of tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 589.65 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R)-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]-3-hydroxypropanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 151777474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).