tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate

C31H42FN5O2 — CID 169095356

IUPACtert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(F)cc3)cc3c2cnn3CCCN2CCCC2)CC1
InChIInChI=1S/C31H42FN5O2/c1-31(2,3)39-30(38)36-17-11-23(12-18-36)21-33-28-19-25(24-7-9-26(32)10-8-24)20-29-27(28)22-34-37(29)16-6-15-35-13-4-5-14-35/h7-10,19-20,22-23,33H,4-6,11-18,21H2,1-3H3
InChIKeyUBWOXZGDXVMDLH-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 169095356) has the molecular formula C31H42FN5O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID169095356
Molecular FormulaC31H42FN5O2
Molecular Weight535.71 g/mol
Exact Mass535.33
IUPAC Nametert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(F)cc3)cc3c2cnn3CCCN2CCCC2)CC1
InChIInChI=1S/C31H42FN5O2/c1-31(2,3)39-30(38)36-17-11-23(12-18-36)21-33-28-19-25(24-7-9-26(32)10-8-24)20-29-27(28)22-34-37(29)16-6-15-35-13-4-5-14-35/h7-10,19-20,22-23,33H,4-6,11-18,21H2,1-3H3
InChIKeyUBWOXZGDXVMDLH-UHFFFAOYSA-N
XLogP6.39
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl}methyl)-3-(1-methyl-1H-indazol-4-yl)urea
CID 16749569
3-(Ethylamino)-5-[1-[(4-fluorophenyl)methyl]indazol-6-yl]-1-methylpyridin-2-one
CID 155534471
US11787780, Example 32
CID 163589853
tert-butyl (4-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25009018
US20250115583, Example 122
CID 168961075
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
CID 21048676
Tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
CID 22337677
3-fluoro-4-(1-pyrrolidinyl)benzyl-N'-(1-methyl-1H-indazol-4-yl)urea
CID 22337679
N-[3-fluoro-4-(1-piperidinyl)benzyl]-N'-(1-methyl-1H-indazol-4-yl)urea
CID 22337698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate (CID 169095356) is tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(F)cc3)cc3c2cnn3CCCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UBWOXZGDXVMDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O2/c1-31(2,3)39-30(38)36-17-11-23(12-18-36)21-33-28-19-25(24-7-9-26(32)10-8-24)20-29-27(28)22-34-37(29)16-6-15-35-13-4-5-14-35/h7-10,19-20,22-23,33H,4-6,11-18,21H2,1-3H3.
What are the key properties of tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 535.71 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169095356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).