tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

C34H40FN5O4 — CID 154699212

IUPACtert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(C2CC(OCc3ccccc3)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
InChIInChI=1S/C34H40FN5O4/c1-21-13-24-18-36-40(30(24)16-27(21)26-11-12-39(19-28(26)35)33(41)44-34(2,3)4)31-17-29(37-32(38-31)42-5)23-14-25(15-23)43-20-22-9-7-6-8-10-22/h6-10,13,16-18,23,25-26,28H,11-12,14-15,19-20H2,1-5H3/t23?,25?,26-,28+/m0/s1
InChIKeyLBSDOTPTCCXWSC-QNQZFBHQSA-N
MW601.72 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (PubChem CID 154699212) has the molecular formula C34H40FN5O4 and a molecular weight of 601.72 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
PubChem CID154699212
Molecular FormulaC34H40FN5O4
Molecular Weight601.72 g/mol
Exact Mass601.31
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(C2CC(OCc3ccccc3)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
InChIInChI=1S/C34H40FN5O4/c1-21-13-24-18-36-40(30(24)16-27(21)26-11-12-39(19-28(26)35)33(41)44-34(2,3)4)31-17-29(37-32(38-31)42-5)23-14-25(15-23)43-20-22-9-7-6-8-10-22/h6-10,13,16-18,23,25-26,28H,11-12,14-15,19-20H2,1-5H3/t23?,25?,26-,28+/m0/s1
InChIKeyLBSDOTPTCCXWSC-QNQZFBHQSA-N
XLogP6.66
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (CID 154699212) is tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is COc1nc(C2CC(OCc3ccccc3)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The InChIKey is LBSDOTPTCCXWSC-QNQZFBHQSA-N. The full InChI is InChI=1S/C34H40FN5O4/c1-21-13-24-18-36-40(30(24)16-27(21)26-11-12-39(19-28(26)35)33(41)44-34(2,3)4)31-17-29(37-32(38-31)42-5)23-14-25(15-23)43-20-22-9-7-6-8-10-22/h6-10,13,16-18,23,25-26,28H,11-12,14-15,19-20H2,1-5H3/t23?,25?,26-,28+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate has a molecular weight of 601.72 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[1-[2-methoxy-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154699212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).