tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

C35H41FN6O5 — CID 170432612

IUPACtert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21
InChIInChI=1S/C35H41FN6O5/c1-35(2,3)47-34(45)42-16-15-24(27(36)21-42)33(44)41-19-17-40(18-20-41)28-12-8-11-25-30(38-39(4)31(25)28)26-13-14-29(43)37-32(26)46-22-23-9-6-5-7-10-23/h5-14,24,27H,15-22H2,1-4H3,(H,37,43)
InChIKeyCWOMMLXRCSYNOM-UHFFFAOYSA-N
MW644.75 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 170432612) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID170432612
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Nametert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21
InChIInChI=1S/C35H41FN6O5/c1-35(2,3)47-34(45)42-16-15-24(27(36)21-42)33(44)41-19-17-40(18-20-41)28-12-8-11-25-30(38-39(4)31(25)28)26-13-14-29(43)37-32(26)46-22-23-9-6-5-7-10-23/h5-14,24,27H,15-22H2,1-4H3,(H,37,43)
InChIKeyCWOMMLXRCSYNOM-UHFFFAOYSA-N
XLogP4.75
TPSA113.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170434815
tert-butyl (3R,4R)-3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616916
benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616804
benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate
CID 170432610
tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170433010
5-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]-6-phenylmethoxy-1H-pyridin-2-one
CID 170433279
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432567
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 170432612) is tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21.
What is the InChIKey of tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is CWOMMLXRCSYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-35(2,3)47-34(45)42-16-15-24(27(36)21-42)33(44)41-19-17-40(18-20-41)28-12-8-11-25-30(38-39(4)31(25)28)26-13-14-29(43)37-32(26)46-22-23-9-6-5-7-10-23/h5-14,24,27H,15-22H2,1-4H3,(H,37,43).
What are the key properties of tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 170432612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).