(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C37H44N10O3 — CID 155081818

IUPAC(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C37H44N10O3/c1-5-47(30-11-12-32-31(20-30)35(41-40-32)27-8-13-33(38-21-27)50-25(2)3)37(49)28-14-15-44(22-28)23-34(48)46-18-16-45(17-19-46)29-9-6-26(7-10-29)36-39-24-43(4)42-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,40,41)/t28-/m1/s1
InChIKeyVVIRKICIPNGNSF-MUUNZHRXSA-N
MW676.83 g/mol
LogP4.23
Rot. Bonds10

About (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 155081818) has the molecular formula C37H44N10O3 and a molecular weight of 676.83 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID155081818
Molecular FormulaC37H44N10O3
Molecular Weight676.83 g/mol
Exact Mass676.36
IUPAC Name(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C37H44N10O3/c1-5-47(30-11-12-32-31(20-30)35(41-40-32)27-8-13-33(38-21-27)50-25(2)3)37(49)28-14-15-44(22-28)23-34(48)46-18-16-45(17-19-46)29-9-6-26(7-10-29)36-39-24-43(4)42-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,40,41)/t28-/m1/s1
InChIKeyVVIRKICIPNGNSF-MUUNZHRXSA-N
XLogP4.23
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 155081818) is (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1.
What is the InChIKey of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is VVIRKICIPNGNSF-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H44N10O3/c1-5-47(30-11-12-32-31(20-30)35(41-40-32)27-8-13-33(38-21-27)50-25(2)3)37(49)28-14-15-44(22-28)23-34(48)46-18-16-45(17-19-46)29-9-6-26(7-10-29)36-39-24-43(4)42-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,40,41)/t28-/m1/s1.
What are the key properties of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 676.83 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).