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

C27H29F4N7O5S — CID 146011747

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(CC(F)(F)F)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C27H29F4N7O5S/c1-25(2,3)43-24(40)36-11-8-26(7-9-32,20(28)14-36)38-18-6-10-33-23(39)21(18)22(35-38)34-17-4-5-19-16(12-17)13-37(44(19,41)42)15-27(29,30)31/h4-6,10,12,20-21H,7-8,11,13-15H2,1-3H3,(H,34,35)/t20-,21?,26+/m1/s1
InChIKeyAVCYXONSGTXDKN-UINWPXKOSA-N
MW639.63 g/mol
LogP3.35
Rot. Bonds4

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

tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 146011747) has the molecular formula C27H29F4N7O5S and a molecular weight of 639.63 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID146011747
Molecular FormulaC27H29F4N7O5S
Molecular Weight639.63 g/mol
Exact Mass639.19
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(CC(F)(F)F)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C27H29F4N7O5S/c1-25(2,3)43-24(40)36-11-8-26(7-9-32,20(28)14-36)38-18-6-10-33-23(39)21(18)22(35-38)34-17-4-5-19-16(12-17)13-37(44(19,41)42)15-27(29,30)31/h4-6,10,12,20-21H,7-8,11,13-15H2,1-3H3,(H,34,35)/t20-,21?,26+/m1/s1
InChIKeyAVCYXONSGTXDKN-UINWPXKOSA-N
XLogP3.35
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate (CID 146011747) is tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(CC(F)(F)F)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is AVCYXONSGTXDKN-UINWPXKOSA-N. The full InChI is InChI=1S/C27H29F4N7O5S/c1-25(2,3)43-24(40)36-11-8-26(7-9-32,20(28)14-36)38-18-6-10-33-23(39)21(18)22(35-38)34-17-4-5-19-16(12-17)13-37(44(19,41)42)15-27(29,30)31/h4-6,10,12,20-21H,7-8,11,13-15H2,1-3H3,(H,34,35)/t20-,21?,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 639.63 g/mol, XLogP of 3.35, 4 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)-4-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 146011747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).