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

C35H43FN6O4 — CID 170616916

IUPACtert-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
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2ccc(N3CCN(C[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)CC3)cc21
InChIInChI=1S/C35H43FN6O4/c1-35(2,3)46-34(44)42-15-14-25(29(36)22-42)21-40-16-18-41(19-17-40)26-10-11-27-30(20-26)39(4)38-32(27)28-12-13-31(43)37-33(28)45-23-24-8-6-5-7-9-24/h5-13,20,25,29H,14-19,21-23H2,1-4H3,(H,37,43)/t25-,29+/m1/s1
InChIKeyFDEAVTJUZYKCMF-IRPSRAIASA-N
MW630.77 g/mol
LogP5.22
Rot. Bonds7

About 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

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 (PubChem CID 170616916) has the molecular formula C35H43FN6O4 and a molecular weight of 630.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170616916
Molecular FormulaC35H43FN6O4
Molecular Weight630.77 g/mol
Exact Mass630.33
IUPAC Nametert-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
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2ccc(N3CCN(C[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)CC3)cc21
InChIInChI=1S/C35H43FN6O4/c1-35(2,3)46-34(44)42-15-14-25(29(36)22-42)21-40-16-18-41(19-17-40)26-10-11-27-30(20-26)39(4)38-32(27)28-12-13-31(43)37-33(28)45-23-24-8-6-5-7-9-24/h5-13,20,25,29H,14-19,21-23H2,1-4H3,(H,37,43)/t25-,29+/m1/s1
InChIKeyFDEAVTJUZYKCMF-IRPSRAIASA-N
XLogP5.22
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2ccc(N3CCN(C[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is FDEAVTJUZYKCMF-IRPSRAIASA-N. The full InChI is InChI=1S/C35H43FN6O4/c1-35(2,3)46-34(44)42-15-14-25(29(36)22-42)21-40-16-18-41(19-17-40)26-10-11-27-30(20-26)39(4)38-32(27)28-12-13-31(43)37-33(28)45-23-24-8-6-5-7-9-24/h5-13,20,25,29H,14-19,21-23H2,1-4H3,(H,37,43)/t25-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.77 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170616916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).