[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone

C44H41IN10O6 — CID 162232125

IUPAC[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3c(I)[nH]nc3c2)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3cn[nH]c3c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H20IN5O3.C22H21N5O3/c1-31-20-7-13(3-4-16(20)14-9-24-25-10-14)22(30)28-11-15(29)8-19(28)12-2-5-17-18(6-12)26-27-21(17)23;1-30-21-7-14(4-5-18(21)16-10-23-24-11-16)22(29)27-12-17(28)8-20(27)13-2-3-15-9-25-26-19(15)6-13/h2-7,9-10,15,19,29H,8,11H2,1H3,(H,24,25)(H,26,27);2-7,9-11,17,20,28H,8,12H2,1H3,(H,23,24)(H,25,26)/t15?,19-;17?,20-/m11/s1
InChIKeyZVOLCCULKAHFKB-KUYBCSRFSA-N
MW932.78 g/mol
LogP6.42
Rot. Bonds8

About [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone

[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 162232125) has the molecular formula C44H41IN10O6 and a molecular weight of 932.78 g/mol. Its IUPAC name is [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
PubChem CID162232125
Molecular FormulaC44H41IN10O6
Molecular Weight932.78 g/mol
Exact Mass932.23
IUPAC Name[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3c(I)[nH]nc3c2)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3cn[nH]c3c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H20IN5O3.C22H21N5O3/c1-31-20-7-13(3-4-16(20)14-9-24-25-10-14)22(30)28-11-15(29)8-19(28)12-2-5-17-18(6-12)26-27-21(17)23;1-30-21-7-14(4-5-18(21)16-10-23-24-11-16)22(29)27-12-17(28)8-20(27)13-2-3-15-9-25-26-19(15)6-13/h2-7,9-10,15,19,29H,8,11H2,1H3,(H,24,25)(H,26,27);2-7,9-11,17,20,28H,8,12H2,1H3,(H,23,24)(H,25,26)/t15?,19-;17?,20-/m11/s1
InChIKeyZVOLCCULKAHFKB-KUYBCSRFSA-N
XLogP6.42
TPSA214.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.78
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The IUPAC name of [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone (CID 162232125) is [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone is COc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3c(I)[nH]nc3c2)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CC(O)C[C@@H]2c2ccc3cn[nH]c3c2)ccc1-c1cn[nH]c1.
What is the InChIKey of [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The InChIKey is ZVOLCCULKAHFKB-KUYBCSRFSA-N. The full InChI is InChI=1S/C22H20IN5O3.C22H21N5O3/c1-31-20-7-13(3-4-16(20)14-9-24-25-10-14)22(30)28-11-15(29)8-19(28)12-2-5-17-18(6-12)26-27-21(17)23;1-30-21-7-14(4-5-18(21)16-10-23-24-11-16)22(29)27-12-17(28)8-20(27)13-2-3-15-9-25-26-19(15)6-13/h2-7,9-10,15,19,29H,8,11H2,1H3,(H,24,25)(H,26,27);2-7,9-11,17,20,28H,8,12H2,1H3,(H,23,24)(H,25,26)/t15?,19-;17?,20-/m11/s1.
What are the key properties of [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
[(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 932.78 g/mol, XLogP of 6.42, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-hydroxy-2-(1H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone;[(2R)-4-hydroxy-2-(3-iodo-2H-indazol-6-yl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 162232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).