(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

C36H37FN8O3 — CID 143488659

IUPAC(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C36H37FN8O3/c1-48-24-36(35(47)40-28-9-12-31-30(21-28)33(42-41-31)25-3-7-27(37)8-4-25)13-16-43(23-36)22-32(46)45-19-17-44(18-20-45)29-10-5-26(6-11-29)34-38-14-2-15-39-34/h2-12,14-15,21H,13,16-20,22-24H2,1H3,(H,40,47)(H,41,42)/t36-/m1/s1
InChIKeyDPFIJKMYYYWYII-PSXMRANNSA-N
MW648.74 g/mol
LogP4.45
Rot. Bonds9

About (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 143488659) has the molecular formula C36H37FN8O3 and a molecular weight of 648.74 g/mol. Its IUPAC name is (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID143488659
Molecular FormulaC36H37FN8O3
Molecular Weight648.74 g/mol
Exact Mass648.30
IUPAC Name(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C36H37FN8O3/c1-48-24-36(35(47)40-28-9-12-31-30(21-28)33(42-41-31)25-3-7-27(37)8-4-25)13-16-43(23-36)22-32(46)45-19-17-44(18-20-45)29-10-5-26(6-11-29)34-38-14-2-15-39-34/h2-12,14-15,21H,13,16-20,22-24H2,1H3,(H,40,47)(H,41,42)/t36-/m1/s1
InChIKeyDPFIJKMYYYWYII-PSXMRANNSA-N
XLogP4.45
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 143488659) is (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is DPFIJKMYYYWYII-PSXMRANNSA-N. The full InChI is InChI=1S/C36H37FN8O3/c1-48-24-36(35(47)40-28-9-12-31-30(21-28)33(42-41-31)25-3-7-27(37)8-4-25)13-16-43(23-36)22-32(46)45-19-17-44(18-20-45)29-10-5-26(6-11-29)34-38-14-2-15-39-34/h2-12,14-15,21H,13,16-20,22-24H2,1H3,(H,40,47)(H,41,42)/t36-/m1/s1.
What are the key properties of (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 648.74 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 143488659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).