N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

C30H34FN7O3S — CID 71190829

IUPACN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOCC1(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3nccs3)CC2)C1
InChIInChI=1S/C30H34FN7O3S/c1-35(23-7-8-25-24(17-23)27(34-33-25)21-3-5-22(31)6-4-21)28(40)30(20-41-2)9-11-36(19-30)18-26(39)37-12-14-38(15-13-37)29-32-10-16-42-29/h3-8,10,16-17H,9,11-15,18-20H2,1-2H3,(H,33,34)
InChIKeyPJEHLBSSNLAFNF-UHFFFAOYSA-N
MW591.71 g/mol
LogP3.48
Rot. Bonds8

About N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 71190829) has the molecular formula C30H34FN7O3S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID71190829
Molecular FormulaC30H34FN7O3S
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOCC1(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3nccs3)CC2)C1
InChIInChI=1S/C30H34FN7O3S/c1-35(23-7-8-25-24(17-23)27(34-33-25)21-3-5-22(31)6-4-21)28(40)30(20-41-2)9-11-36(19-30)18-26(39)37-12-14-38(15-13-37)29-32-10-16-42-29/h3-8,10,16-17H,9,11-15,18-20H2,1-2H3,(H,33,34)
InChIKeyPJEHLBSSNLAFNF-UHFFFAOYSA-N
XLogP3.48
TPSA97.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 71190829) is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is COCC1(C(=O)N(C)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3nccs3)CC2)C1.
What is the InChIKey of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is PJEHLBSSNLAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S/c1-35(23-7-8-25-24(17-23)27(34-33-25)21-3-5-22(31)6-4-21)28(40)30(20-41-2)9-11-36(19-30)18-26(39)37-12-14-38(15-13-37)29-32-10-16-42-29/h3-8,10,16-17H,9,11-15,18-20H2,1-2H3,(H,33,34).
What are the key properties of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-N-methyl-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71190829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).