tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

C29H35F3N6O3 — CID 156576830

IUPACtert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)C1
InChIInChI=1S/C29H35F3N6O3/c1-28(2,3)41-27(40)37-12-4-5-21(16-37)38-17-24(22-13-19(30)14-34-25(22)38)36-26(39)35-20-6-7-23(33-15-20)18-8-10-29(31,32)11-9-18/h6-7,13-15,17-18,21H,4-5,8-12,16H2,1-3H3,(H2,35,36,39)
InChIKeyJMSGQTHBBBVCRA-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 156576830) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID156576830
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Nametert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)C1
InChIInChI=1S/C29H35F3N6O3/c1-28(2,3)41-27(40)37-12-4-5-21(16-37)38-17-24(22-13-19(30)14-34-25(22)38)36-26(39)35-20-6-7-23(33-15-20)18-8-10-29(31,32)11-9-18/h6-7,13-15,17-18,21H,4-5,8-12,16H2,1-3H3,(H2,35,36,39)
InChIKeyJMSGQTHBBBVCRA-UHFFFAOYSA-N
XLogP7.08
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576822
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (CID 156576830) is tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)C1.
What is the InChIKey of tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is JMSGQTHBBBVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-28(2,3)41-27(40)37-12-4-5-21(16-37)38-17-24(22-13-19(30)14-34-25(22)38)36-26(39)35-20-6-7-23(33-15-20)18-8-10-29(31,32)11-9-18/h6-7,13-15,17-18,21H,4-5,8-12,16H2,1-3H3,(H2,35,36,39).
What are the key properties of tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156576830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).