tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C30H42FN7O4S — CID 146011964

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H42FN7O4S/c1-19-17-20(5-6-21(19)27(40)36-13-15-43-16-14-36)34-25-24-22(7-11-33-26(24)39)38(35-25)30(8-10-32)9-12-37(18-23(30)31)28(41)42-29(2,3)4/h5-6,17,22-25,34-35H,7-9,11-16,18H2,1-4H3,(H,33,39)/t22?,23-,24?,25?,30+/m1/s1
InChIKeyWRBFQFWUQYSYSD-GSPCTGGFSA-N
MW615.78 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011964) has the molecular formula C30H42FN7O4S and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011964
Molecular FormulaC30H42FN7O4S
Molecular Weight615.78 g/mol
Exact Mass615.30
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H42FN7O4S/c1-19-17-20(5-6-21(19)27(40)36-13-15-43-16-14-36)34-25-24-22(7-11-33-26(24)39)38(35-25)30(8-10-32)9-12-37(18-23(30)31)28(41)42-29(2,3)4/h5-6,17,22-25,34-35H,7-9,11-16,18H2,1-4H3,(H,33,39)/t22?,23-,24?,25?,30+/m1/s1
InChIKeyWRBFQFWUQYSYSD-GSPCTGGFSA-N
XLogP2.88
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011964) is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[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-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is Cc1cc(NC2NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is WRBFQFWUQYSYSD-GSPCTGGFSA-N. The full InChI is InChI=1S/C30H42FN7O4S/c1-19-17-20(5-6-21(19)27(40)36-13-15-43-16-14-36)34-25-24-22(7-11-33-26(24)39)38(35-25)30(8-10-32)9-12-37(18-23(30)31)28(41)42-29(2,3)4/h5-6,17,22-25,34-35H,7-9,11-16,18H2,1-4H3,(H,33,39)/t22?,23-,24?,25?,30+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).