tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C26H30FN7O5S — CID 146011732

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCN1Cc2cc(/N=C3\NN([C@@]4(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]4F)C4=CC=NC(=O)C43)ccc2S1(=O)=O
InChIInChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(36)33-12-9-26(8-10-28,20(27)15-33)34-18-7-11-29-23(35)21(18)22(31-34)30-17-5-6-19-16(13-17)14-32(4)40(19,37)38/h5-7,11,13,20-21H,8-9,12,14-15H2,1-4H3,(H,30,31)/t20-,21?,26+/m1/s1
InChIKeyCPXHMVYRHUGWRV-UINWPXKOSA-N
MW571.64 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011732) has the molecular formula C26H30FN7O5S and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011732
Molecular FormulaC26H30FN7O5S
Molecular Weight571.64 g/mol
Exact Mass571.20
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCN1Cc2cc(/N=C3\NN([C@@]4(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]4F)C4=CC=NC(=O)C43)ccc2S1(=O)=O
InChIInChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(36)33-12-9-26(8-10-28,20(27)15-33)34-18-7-11-29-23(35)21(18)22(31-34)30-17-5-6-19-16(13-17)14-32(4)40(19,37)38/h5-7,11,13,20-21H,8-9,12,14-15H2,1-4H3,(H,30,31)/t20-,21?,26+/m1/s1
InChIKeyCPXHMVYRHUGWRV-UINWPXKOSA-N
XLogP2.41
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011732) is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CN1Cc2cc(/N=C3\NN([C@@]4(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]4F)C4=CC=NC(=O)C43)ccc2S1(=O)=O.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is CPXHMVYRHUGWRV-UINWPXKOSA-N. The full InChI is InChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(36)33-12-9-26(8-10-28,20(27)15-33)34-18-7-11-29-23(35)21(18)22(31-34)30-17-5-6-19-16(13-17)14-32(4)40(19,37)38/h5-7,11,13,20-21H,8-9,12,14-15H2,1-4H3,(H,30,31)/t20-,21?,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).