tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C37H40FN7O5 — CID 142749935

IUPACtert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4ccccn4)cc2F)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C37H40FN7O5/c1-37(2,3)50-36(47)44-18-8-9-25(22-44)45-29-15-17-40-34(41-21-24-11-13-26(48-4)20-30(24)49-5)32(29)33(43-45)27-14-12-23(19-28(27)38)35(46)42-31-10-6-7-16-39-31/h6-7,10-17,19-20,25H,8-9,18,21-22H2,1-5H3,(H,40,41)(H,39,42,46)/t25-/m1/s1
InChIKeyYKCCDBACGRXXLI-RUZDIDTESA-N
MW681.77 g/mol
LogP7.09
Rot. Bonds9

About tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749935) has the molecular formula C37H40FN7O5 and a molecular weight of 681.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142749935
Molecular FormulaC37H40FN7O5
Molecular Weight681.77 g/mol
Exact Mass681.31
IUPAC Nametert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4ccccn4)cc2F)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C37H40FN7O5/c1-37(2,3)50-36(47)44-18-8-9-25(22-44)45-29-15-17-40-34(41-21-24-11-13-26(48-4)20-30(24)49-5)32(29)33(43-45)27-14-12-23(19-28(27)38)35(46)42-31-10-6-7-16-39-31/h6-7,10-17,19-20,25H,8-9,18,21-22H2,1-5H3,(H,40,41)(H,39,42,46)/t25-/m1/s1
InChIKeyYKCCDBACGRXXLI-RUZDIDTESA-N
XLogP7.09
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749935) is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4ccccn4)cc2F)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is YKCCDBACGRXXLI-RUZDIDTESA-N. The full InChI is InChI=1S/C37H40FN7O5/c1-37(2,3)50-36(47)44-18-8-9-25(22-44)45-29-15-17-40-34(41-21-24-11-13-26(48-4)20-30(24)49-5)32(29)33(43-45)27-14-12-23(19-28(27)38)35(46)42-31-10-6-7-16-39-31/h6-7,10-17,19-20,25H,8-9,18,21-22H2,1-5H3,(H,40,41)(H,39,42,46)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 681.77 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).