tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one

tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one (PubChem CID 157263951) has the molecular formula C102H85F14N9O6 and a molecular weight of 1798.83 g/mol. Its IUPAC name is tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name	tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one
PubChem CID	157263951
Molecular Formula	C102H85F14N9O6
Molecular Weight	1798.83 g/mol
Exact Mass	1797.64
IUPAC Name	tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one
SMILES	C#Cc1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)CC3)Cc2cc(F)cc(F)c2)ccc1F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1C1CC1CC2
InChI	InChI=1S/C36H34F6N4O4.C34H28F5N3O.C32H23F3N2O/c1-20(47)29-16-22(7-8-30(29)39)27-6-5-10-43-32(27)23(12-21-13-24(37)17-25(38)14-21)15-26(48)18-46-31-19-45(34(49)50-35(2,3)4)11-9-28(31)33(44-46)36(40,41)42;35-25-12-19(13-26(36)17-25)11-24(31-28(5-2-10-40-31)22-7-6-20-3-1-4-21(20)14-22)15-27(43)18-42-32-29(9-8-23-16-30(23)32)33(41-42)34(37,38)39;1-2-28-15-23(9-11-36-28)30-4-3-10-37-32(30)24(12-20-13-26(34)18-27(35)14-20)17-29(38)16-22-6-5-21-7-8-25(33)19-31(21)22/h5-8,10,13-14,16-17,23H,9,11-12,15,18-19H2,1-4H3;1-2,4-7,10,12-14,17,23-24,30H,3,8-9,11,15-16,18H2;1,3-4,6-11,13-15,18-19,24H,5,12,16-17H2/t23-;23?,24-,30?;24-/m111/s1
InChIKey	AXTYZMDNRKQPLL-CVZOLTMVSA-N
XLogP	22.57
TPSA	185.02 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	25
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.83
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one?

The IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one (CID 157263951) is tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one.

What is the SMILES notation for tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one?

The canonical SMILES for tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one is C#Cc1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)CC3)Cc2cc(F)cc(F)c2)ccc1F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1C1CC1CC2.

What is the InChIKey of tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one?

The InChIKey is AXTYZMDNRKQPLL-CVZOLTMVSA-N. The full InChI is InChI=1S/C36H34F6N4O4.C34H28F5N3O.C32H23F3N2O/c1-20(47)29-16-22(7-8-30(29)39)27-6-5-10-43-32(27)23(12-21-13-24(37)17-25(38)14-21)15-26(48)18-46-31-19-45(34(49)50-35(2,3)4)11-9-28(31)33(44-46)36(40,41)42;35-25-12-19(13-26(36)17-25)11-24(31-28(5-2-10-40-31)22-7-6-20-3-1-4-21(20)14-22)15-27(43)18-42-32-29(9-8-23-16-30(23)32)33(41-42)34(37,38)39;1-2-28-15-23(9-11-36-28)30-4-3-10-37-32(30)24(12-20-13-26(34)18-27(35)14-20)17-29(38)16-22-6-5-21-7-8-25(33)19-31(21)22/h5-8,10,13-14,16-17,23H,9,11-12,15,18-19H2,1-4H3;1-2,4-7,10,12-14,17,23-24,30H,3,8-9,11,15-16,18H2;1,3-4,6-11,13-15,18-19,24H,5,12,16-17H2/t23-;23?,24-,30?;24-/m111/s1.

What are the key properties of tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one?

Where does this data come from?

All data for tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]pentan-2-one is sourced from PubChem (CID 157263951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).