(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C56H54F2N8O6 — CID 154992292

IUPAC(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(C(=O)N2CCC(C3CC3c3cc(C(=O)N4CCc5ccccc5[C@H]4C)nc4cc(-c5ccc(C6CC6C(=O)O)cc5F)nn34)CC[C@H]2C)nc2cc(-c3ccc(C4C[C@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C56H54F2N8O6/c1-4-34-21-48(59-51-26-46(61-65(34)51)36-13-11-32(19-44(36)57)39-23-42(39)55(69)70)53(67)63-17-15-31(10-9-28(63)2)38-22-41(38)50-25-49(54(68)64-18-16-30-7-5-6-8-35(30)29(64)3)60-52-27-47(62-66(50)52)37-14-12-33(20-45(37)58)40-24-43(40)56(71)72/h5-8,11-14,19-21,25-29,31,38-43H,4,9-10,15-18,22-24H2,1-3H3,(H,69,70)(H,71,72)/t28-,29-,31?,38?,39?,40?,41?,42-,43?/m1/s1
InChIKeyUHOBDIPTBFHFQW-RCPBCLOHSA-N
MW973.09 g/mol
LogP9.52
Rot. Bonds11

About (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 154992292) has the molecular formula C56H54F2N8O6 and a molecular weight of 973.09 g/mol. Its IUPAC name is (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID154992292
Molecular FormulaC56H54F2N8O6
Molecular Weight973.09 g/mol
Exact Mass972.41
IUPAC Name(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(C(=O)N2CCC(C3CC3c3cc(C(=O)N4CCc5ccccc5[C@H]4C)nc4cc(-c5ccc(C6CC6C(=O)O)cc5F)nn34)CC[C@H]2C)nc2cc(-c3ccc(C4C[C@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C56H54F2N8O6/c1-4-34-21-48(59-51-26-46(61-65(34)51)36-13-11-32(19-44(36)57)39-23-42(39)55(69)70)53(67)63-17-15-31(10-9-28(63)2)38-22-41(38)50-25-49(54(68)64-18-16-30-7-5-6-8-35(30)29(64)3)60-52-27-47(62-66(50)52)37-14-12-33(20-45(37)58)40-24-43(40)56(71)72/h5-8,11-14,19-21,25-29,31,38-43H,4,9-10,15-18,22-24H2,1-3H3,(H,69,70)(H,71,72)/t28-,29-,31?,38?,39?,40?,41?,42-,43?/m1/s1
InChIKeyUHOBDIPTBFHFQW-RCPBCLOHSA-N
XLogP9.52
TPSA175.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.09
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 154992292) is (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is CCc1cc(C(=O)N2CCC(C3CC3c3cc(C(=O)N4CCc5ccccc5[C@H]4C)nc4cc(-c5ccc(C6CC6C(=O)O)cc5F)nn34)CC[C@H]2C)nc2cc(-c3ccc(C4C[C@H]4C(=O)O)cc3F)nn12.
What is the InChIKey of (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UHOBDIPTBFHFQW-RCPBCLOHSA-N. The full InChI is InChI=1S/C56H54F2N8O6/c1-4-34-21-48(59-51-26-46(61-65(34)51)36-13-11-32(19-44(36)57)39-23-42(39)55(69)70)53(67)63-17-15-31(10-9-28(63)2)38-22-41(38)50-25-49(54(68)64-18-16-30-7-5-6-8-35(30)29(64)3)60-52-27-47(62-66(50)52)37-14-12-33(20-45(37)58)40-24-43(40)56(71)72/h5-8,11-14,19-21,25-29,31,38-43H,4,9-10,15-18,22-24H2,1-3H3,(H,69,70)(H,71,72)/t28-,29-,31?,38?,39?,40?,41?,42-,43?/m1/s1.
What are the key properties of (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
(1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 973.09 g/mol, XLogP of 9.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[5-[(2R)-5-[2-[2-[4-(2-carboxycyclopropyl)-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154992292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).