N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C37H36FN7O3 — CID 24866312

IUPACN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOCC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H36FN7O3/c1-48-24-37(36(47)41-30-11-12-32-31(21-30)34(43-42-32)27-7-9-29(38)10-8-27)15-20-44(23-37)22-33(46)45-18-13-26(14-19-45)25-3-5-28(6-4-25)35-39-16-2-17-40-35/h2-13,16-17,21H,14-15,18-20,22-24H2,1H3,(H,41,47)(H,42,43)
InChIKeyDPZYBMURJGUYOT-UHFFFAOYSA-N
MW645.74 g/mol
LogP5.42
Rot. Bonds9

About N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 24866312) has the molecular formula C37H36FN7O3 and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID24866312
Molecular FormulaC37H36FN7O3
Molecular Weight645.74 g/mol
Exact Mass645.29
IUPAC NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOCC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H36FN7O3/c1-48-24-37(36(47)41-30-11-12-32-31(21-30)34(43-42-32)27-7-9-29(38)10-8-27)15-20-44(23-37)22-33(46)45-18-13-26(14-19-45)25-3-5-28(6-4-25)35-39-16-2-17-40-35/h2-13,16-17,21H,14-15,18-20,22-24H2,1H3,(H,41,47)(H,42,43)
InChIKeyDPZYBMURJGUYOT-UHFFFAOYSA-N
XLogP5.42
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 24866312) is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is COCC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is DPZYBMURJGUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN7O3/c1-48-24-37(36(47)41-30-11-12-32-31(21-30)34(43-42-32)27-7-9-29(38)10-8-27)15-20-44(23-37)22-33(46)45-18-13-26(14-19-45)25-3-5-28(6-4-25)35-39-16-2-17-40-35/h2-13,16-17,21H,14-15,18-20,22-24H2,1H3,(H,41,47)(H,42,43).
What are the key properties of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 645.74 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24866312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).