tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

About tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169089238) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
PubChem CID	169089238
Molecular Formula	C27H31F2N5O4
Molecular Weight	527.57 g/mol
Exact Mass	527.23
IUPAC Name	tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
SMILES	CCc1cnc(N)c2c(C#Cc3c(F)c(OC)cc(OC)c3F)nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChI	InChI=1S/C27H31F2N5O4/c1-7-15-13-31-25(30)21-18(9-8-17-22(28)19(36-5)12-20(37-6)23(17)29)32-34(24(15)21)16-10-11-33(14-16)26(35)38-27(2,3)4/h12-13,16H,7,10-11,14H2,1-6H3,(H2,30,31)/t16-/m0/s1
InChIKey	QUZQIBWAXVDWOI-INIZCTEOSA-N
XLogP	4.45
TPSA	104.73 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169089238) is tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is CCc1cnc(N)c2c(C#Cc3c(F)c(OC)cc(OC)c3F)nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is QUZQIBWAXVDWOI-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-7-15-13-31-25(30)21-18(9-8-17-22(28)19(36-5)12-20(37-6)23(17)29)32-34(24(15)21)16-10-11-33(14-16)26(35)38-27(2,3)4/h12-13,16H,7,10-11,14H2,1-6H3,(H2,30,31)/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169089238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).