tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

C33H41FN6O3 — CID 73437913

IUPACtert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4ccc(F)c(-c5cccnc5)c4)CC3)cn2)CC1
InChIInChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-27-12-17-40(18-13-27)30-9-6-23(20-36-30)22-39-15-10-26(11-16-39)37-31(41)24-7-8-29(34)28(19-24)25-5-4-14-35-21-25/h4-9,14,19-21,26-27H,10-13,15-18,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGRRCQAPRWCHYKO-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 73437913) has the molecular formula C33H41FN6O3 and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID73437913
Molecular FormulaC33H41FN6O3
Molecular Weight588.73 g/mol
Exact Mass588.32
IUPAC Nametert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4ccc(F)c(-c5cccnc5)c4)CC3)cn2)CC1
InChIInChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-27-12-17-40(18-13-27)30-9-6-23(20-36-30)22-39-15-10-26(11-16-39)37-31(41)24-7-8-29(34)28(19-24)25-5-4-14-35-21-25/h4-9,14,19-21,26-27H,10-13,15-18,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGRRCQAPRWCHYKO-UHFFFAOYSA-N
XLogP5.17
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(1-Propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
CID 67502257
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
3-Fluoro-N-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-benzamide
CID 44157092
Tert-butyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433629
3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231550
2-[4-(Aminomethyl)piperidin-1-yl]-6-[2-(cyclohexylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46899721
3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 71458712
6-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168273323
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
6-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
CID 119098929
3-methyl-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)benzamide
CID 2741692
[4-[2-[Methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone
CID 91800595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 73437913) is tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(CN3CCC(NC(=O)c4ccc(F)c(-c5cccnc5)c4)CC3)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is GRRCQAPRWCHYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O3/c1-33(2,3)43-32(42)38-27-12-17-40(18-13-27)30-9-6-23(20-36-30)22-39-15-10-26(11-16-39)37-31(41)24-7-8-29(34)28(19-24)25-5-4-14-35-21-25/h4-9,14,19-21,26-27H,10-13,15-18,22H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 588.73 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 73437913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).