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

C32H34ClN9O3 — CID 137412187

IUPACtert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnc(N)c3c(-c4ccc(C(=O)Nc5ccccn5)cc4Cl)nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c23)cn1
InChIInChI=1S/C32H34ClN9O3/c1-32(2,3)45-31(44)41-13-7-8-21(18-41)42-28-23(20-15-37-40(4)17-20)16-36-29(34)26(28)27(39-42)22-11-10-19(14-24(22)33)30(43)38-25-9-5-6-12-35-25/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H2,34,36)(H,35,38,43)/t21-/m1/s1
InChIKeyZNGAPERTZXIFGC-OAQYLSRUSA-N
MW628.14 g/mol
LogP5.95
Rot. Bonds5

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

tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137412187) has the molecular formula C32H34ClN9O3 and a molecular weight of 628.14 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID137412187
Molecular FormulaC32H34ClN9O3
Molecular Weight628.14 g/mol
Exact Mass627.25
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnc(N)c3c(-c4ccc(C(=O)Nc5ccccn5)cc4Cl)nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c23)cn1
InChIInChI=1S/C32H34ClN9O3/c1-32(2,3)45-31(44)41-13-7-8-21(18-41)42-28-23(20-15-37-40(4)17-20)16-36-29(34)26(28)27(39-42)22-11-10-19(14-24(22)33)30(43)38-25-9-5-6-12-35-25/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H2,34,36)(H,35,38,43)/t21-/m1/s1
InChIKeyZNGAPERTZXIFGC-OAQYLSRUSA-N
XLogP5.95
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.14
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137412187) is tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is Cn1cc(-c2cnc(N)c3c(-c4ccc(C(=O)Nc5ccccn5)cc4Cl)nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c23)cn1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZNGAPERTZXIFGC-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H34ClN9O3/c1-32(2,3)45-31(44)41-13-7-8-21(18-41)42-28-23(20-15-37-40(4)17-20)16-36-29(34)26(28)27(39-42)22-11-10-19(14-24(22)33)30(43)38-25-9-5-6-12-35-25/h5-6,9-12,14-17,21H,7-8,13,18H2,1-4H3,(H2,34,36)(H,35,38,43)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 628.14 g/mol, XLogP of 5.95, 5 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-amino-3-[2-chloro-4-(pyridin-2-ylcarbamoyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137412187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).