tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C28H31FN4O4S — CID 169134009

IUPACtert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)[C@H](C)CN(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12
InChIInChI=1S/C28H31FN4O4S/c1-15(2)36-22-11-17(29)7-8-19(22)23-24(30-26(34)20-9-10-38-25(20)23)21-12-18-14-32(13-16(3)33(18)31-21)27(35)37-28(4,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,30,34)/t16-/m1/s1
InChIKeyRFCSGYYCMIHJIV-MRXNPFEDSA-N
MW538.65 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169134009) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID169134009
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Nametert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)[C@H](C)CN(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12
InChIInChI=1S/C28H31FN4O4S/c1-15(2)36-22-11-17(29)7-8-19(22)23-24(30-26(34)20-9-10-38-25(20)23)21-12-18-14-32(13-16(3)33(18)31-21)27(35)37-28(4,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,30,34)/t16-/m1/s1
InChIKeyRFCSGYYCMIHJIV-MRXNPFEDSA-N
XLogP6.36
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
N-[(2-Ethoxyphenyl)methyl]-2-[4-oxo-2-(thiophen-2-YL)-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 16016738
N-{2-[2-(4-Ethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-2-YL)acetamide
CID 91892735
N-{2-[2-(3-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-3-YL)acetamide
CID 91892900
N-{2-[2-(3-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-2-YL)acetamide
CID 91892921
N-Cyclohexyl-5-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272521
N-Cyclohexyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272533
N-Cyclohexyl-5-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272534
N-Cyclohexyl-5-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272538
N-Cyclohexyl-5-[(4-ethoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272539
N-Cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272553
N-Cyclohexyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[(thiophen-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272661

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169134009) is tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)Oc1cc(F)ccc1-c1c(-c2cc3n(n2)[C@H](C)CN(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12.
What is the InChIKey of tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is RFCSGYYCMIHJIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-15(2)36-22-11-17(29)7-8-19(22)23-24(30-26(34)20-9-10-38-25(20)23)21-12-18-14-32(13-16(3)33(18)31-21)27(35)37-28(4,5)6/h7-12,15-16H,13-14H2,1-6H3,(H,30,34)/t16-/m1/s1.
What are the key properties of tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169134009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).