tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C21H29F2N5O3 — CID 167350144

IUPACtert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2-n2cc[nH]c2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2N5O3/c1-13-16-15(7-11-26(13)19(30)31-20(2,3)4)25-28(14-5-8-21(22,23)9-6-14)17(16)27-12-10-24-18(27)29/h10,12-14H,5-9,11H2,1-4H3,(H,24,29)/t13-/m0/s1
InChIKeyYIZDQECGKLYAAM-ZDUSSCGKSA-N
MW437.49 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 167350144) has the molecular formula C21H29F2N5O3 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID167350144
Molecular FormulaC21H29F2N5O3
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nametert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2-n2cc[nH]c2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2N5O3/c1-13-16-15(7-11-26(13)19(30)31-20(2,3)4)25-28(14-5-8-21(22,23)9-6-14)17(16)27-12-10-24-18(27)29/h10,12-14H,5-9,11H2,1-4H3,(H,24,29)/t13-/m0/s1
InChIKeyYIZDQECGKLYAAM-ZDUSSCGKSA-N
XLogP3.97
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 167350144) is tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2-n2cc[nH]c2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is YIZDQECGKLYAAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29F2N5O3/c1-13-16-15(7-11-26(13)19(30)31-20(2,3)4)25-28(14-5-8-21(22,23)9-6-14)17(16)27-12-10-24-18(27)29/h10,12-14H,5-9,11H2,1-4H3,(H,24,29)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 167350144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).