tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C29H32ClN7O4 — CID 142749942

IUPACtert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2c(Cl)cnc(N)c12
InChIInChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(39)36-13-7-8-18(16-36)37-25-20(30)15-33-26(31)23(25)24(35-37)19-11-10-17(14-21(19)40-4)27(38)34-22-9-5-6-12-32-22/h5-6,9-12,14-15,18H,7-8,13,16H2,1-4H3,(H2,31,33)(H,32,34,38)/t18-/m1/s1
InChIKeyMDKCYPJJXRNVJA-GOSISDBHSA-N
MW578.07 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749942) has the molecular formula C29H32ClN7O4 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142749942
Molecular FormulaC29H32ClN7O4
Molecular Weight578.07 g/mol
Exact Mass577.22
IUPAC Nametert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2c(Cl)cnc(N)c12
InChIInChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(39)36-13-7-8-18(16-36)37-25-20(30)15-33-26(31)23(25)24(35-37)19-11-10-17(14-21(19)40-4)27(38)34-22-9-5-6-12-32-22/h5-6,9-12,14-15,18H,7-8,13,16H2,1-4H3,(H2,31,33)(H,32,34,38)/t18-/m1/s1
InChIKeyMDKCYPJJXRNVJA-GOSISDBHSA-N
XLogP5.56
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 146524150
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 137412171
4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 142516009
tert-butyl (3R)-3-(4-amino-3-iodo-7-methoxypyrazolo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 134531338
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 175585111
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
4-[4-amino-7-cyano-1-[(3R)-piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide;hydrochloride
CID 142749954
tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
4-[4-amino-1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 138660362

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749942) is tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2c(Cl)cnc(N)c12.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is MDKCYPJJXRNVJA-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(39)36-13-7-8-18(16-36)37-25-20(30)15-33-26(31)23(25)24(35-37)19-11-10-17(14-21(19)40-4)27(38)34-22-9-5-6-12-32-22/h5-6,9-12,14-15,18H,7-8,13,16H2,1-4H3,(H2,31,33)(H,32,34,38)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 578.07 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).