tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate

C26H27ClN8O3 — CID 118898600

IUPACtert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cn2)c2ncccc2Cl)C1
InChIInChI=1S/C26H27ClN8O3/c1-26(2,3)38-25(37)33-14-6-7-18(16-33)34(22-19(27)8-4-12-28-22)24(36)21-11-10-17(15-30-21)35-23-20(31-32-35)9-5-13-29-23/h4-5,8-13,15,18H,6-7,14,16H2,1-3H3/t18-/m1/s1
InChIKeyPRWWOFHGXMXXGS-GOSISDBHSA-N
MW535.01 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 118898600) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID118898600
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Nametert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cn2)c2ncccc2Cl)C1
InChIInChI=1S/C26H27ClN8O3/c1-26(2,3)38-25(37)33-14-6-7-18(16-33)34(22-19(27)8-4-12-28-22)24(36)21-11-10-17(15-30-21)35-23-20(31-32-35)9-5-13-29-23/h4-5,8-13,15,18H,6-7,14,16H2,1-3H3/t18-/m1/s1
InChIKeyPRWWOFHGXMXXGS-GOSISDBHSA-N
XLogP4.31
TPSA119.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate (CID 118898600) is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cn2)c2ncccc2Cl)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PRWWOFHGXMXXGS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-26(2,3)38-25(37)33-14-6-7-18(16-33)34(22-19(27)8-4-12-28-22)24(36)21-11-10-17(15-30-21)35-23-20(31-32-35)9-5-13-29-23/h4-5,8-13,15,18H,6-7,14,16H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 535.01 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[5-(triazolo[4,5-b]pyridin-3-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118898600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).