tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid

C35H42BFN6O7 — CID 159142425

IUPACtert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cccnc21
InChIInChI=1S/C23H27FN4O3.C12H15BN2O4/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;1-12(2,3)19-11(16)15-9(13(17)18)7-8-5-4-6-14-10(8)15/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;4-7,17-18H,1-3H3
InChIKeyKIGGSCJCMQZAOL-UHFFFAOYSA-N
MW688.57 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid

tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid (PubChem CID 159142425) has the molecular formula C35H42BFN6O7 and a molecular weight of 688.57 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
PubChem CID159142425
Molecular FormulaC35H42BFN6O7
Molecular Weight688.57 g/mol
Exact Mass688.32
IUPAC Nametert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cccnc21
InChIInChI=1S/C23H27FN4O3.C12H15BN2O4/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;1-12(2,3)19-11(16)15-9(13(17)18)7-8-5-4-6-14-10(8)15/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;4-7,17-18H,1-3H3
InChIKeyKIGGSCJCMQZAOL-UHFFFAOYSA-N
XLogP4.73
TPSA165.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid with MolForge

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 58547336
tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
CID 146172265
tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
CID 58546998
1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate
CID 95165225
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]methanol
CID 75423664
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
[1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]methanol
CID 55212590
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The IUPAC name of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid (CID 159142425) is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid.
What is the SMILES notation for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The canonical SMILES for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid is CC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cccnc21.
What is the InChIKey of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?
The InChIKey is KIGGSCJCMQZAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.C12H15BN2O4/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;1-12(2,3)19-11(16)15-9(13(17)18)7-8-5-4-6-14-10(8)15/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;4-7,17-18H,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?
tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid has a molecular weight of 688.57 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid is sourced from PubChem (CID 159142425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).