butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate

C35H36F2N6O2 — CID 67014981

IUPACbutyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(CCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C35H36F2N6O2/c1-2-3-22-45-35(44)39-29-14-18-42(19-15-29)20-21-43-23-30-31(24-4-8-27(36)9-5-24)32(25-12-16-38-17-13-25)33(40-34(30)41-43)26-6-10-28(37)11-7-26/h4-13,16-17,23,29H,2-3,14-15,18-22H2,1H3,(H,39,44)
InChIKeyNORFXWQZJCMEEP-UHFFFAOYSA-N
MW610.71 g/mol
LogP7.10
Rot. Bonds10

About butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate

butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 67014981) has the molecular formula C35H36F2N6O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID67014981
Molecular FormulaC35H36F2N6O2
Molecular Weight610.71 g/mol
Exact Mass610.29
IUPAC Namebutyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(CCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C35H36F2N6O2/c1-2-3-22-45-35(44)39-29-14-18-42(19-15-29)20-21-43-23-30-31(24-4-8-27(36)9-5-24)32(25-12-16-38-17-13-25)33(40-34(30)41-43)26-6-10-28(37)11-7-26/h4-13,16-17,23,29H,2-3,14-15,18-22H2,1H3,(H,39,44)
InChIKeyNORFXWQZJCMEEP-UHFFFAOYSA-N
XLogP7.10
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 57.10
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

4,6-bis(4-fluorophenyl)-2-propyl-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
CID 91105932
ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate
CID 67014442
3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate
CID 87456772
butyl N-[1-(4-fluorobenzoyl)piperidin-4-yl]carbamate
CID 108563672
2-[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethanol
CID 67014710
butyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562444
2-hydroxyethyl N-(1-butylpiperidin-4-yl)carbamate
CID 79345508
3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-N-propylpropanamide
CID 10458546
butyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 108565971
butyl N-[1-(2,2-diphenylacetyl)piperidin-4-yl]carbamate
CID 108563754
N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249951
1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid
CID 110129647

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate (CID 67014981) is butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(CCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1.
What is the InChIKey of butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is NORFXWQZJCMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O2/c1-2-3-22-45-35(44)39-29-14-18-42(19-15-29)20-21-43-23-30-31(24-4-8-27(36)9-5-24)32(25-12-16-38-17-13-25)33(40-34(30)41-43)26-6-10-28(37)11-7-26/h4-13,16-17,23,29H,2-3,14-15,18-22H2,1H3,(H,39,44).
What are the key properties of butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate?
butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 610.71 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67014981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).