tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C30H33FN4O5 — CID 130247785

IUPACtert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F
InChIInChI=1S/C30H33FN4O5/c1-30(2,3)40-29(36)34-15-7-8-20(18-34)35-28-22(16-32-17-25(28)38-5)27(33-35)19-11-13-21(14-12-19)39-24-10-6-9-23(37-4)26(24)31/h6,9-14,16-17,20H,7-8,15,18H2,1-5H3/t20-/m1/s1
InChIKeyKWTZNHLNBYGCQY-HXUWFJFHSA-N
MW548.62 g/mol
LogP6.62
Rot. Bonds6

About tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 130247785) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID130247785
Molecular FormulaC30H33FN4O5
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Nametert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F
InChIInChI=1S/C30H33FN4O5/c1-30(2,3)40-29(36)34-15-7-8-20(18-34)35-28-22(16-32-17-25(28)38-5)27(33-35)19-11-13-21(14-12-19)39-24-10-6-9-23(37-4)26(24)31/h6,9-14,16-17,20H,7-8,15,18H2,1-5H3/t20-/m1/s1
InChIKeyKWTZNHLNBYGCQY-HXUWFJFHSA-N
XLogP6.62
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 130247785) is tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is KWTZNHLNBYGCQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-30(2,3)40-29(36)34-15-7-8-20(18-34)35-28-22(16-32-17-25(28)38-5)27(33-35)19-11-13-21(14-12-19)39-24-10-6-9-23(37-4)26(24)31/h6,9-14,16-17,20H,7-8,15,18H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 130247785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).