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

C38H44FN9O3 — CID 135259104

IUPAC(3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N2CCC(F)(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C38H44FN9O3/c1-5-48(30-11-12-32-31(20-30)35(43-42-32)27-8-13-33(40-21-27)51-25(2)3)37(50)28-14-17-46(22-28)23-34(49)47-18-15-38(39,16-19-47)29-9-6-26(7-10-29)36-41-24-45(4)44-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,42,43)/t28-/m1/s1
InChIKeyZNQJKXBUVHGGFC-MUUNZHRXSA-N
MW693.83 g/mol
LogP5.37
Rot. Bonds10

About (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 135259104) has the molecular formula C38H44FN9O3 and a molecular weight of 693.83 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID135259104
Molecular FormulaC38H44FN9O3
Molecular Weight693.83 g/mol
Exact Mass693.36
IUPAC Name(3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N2CCC(F)(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C38H44FN9O3/c1-5-48(30-11-12-32-31(20-30)35(43-42-32)27-8-13-33(40-21-27)51-25(2)3)37(50)28-14-17-46(22-28)23-34(49)47-18-15-38(39,16-19-47)29-9-6-26(7-10-29)36-41-24-45(4)44-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,42,43)/t28-/m1/s1
InChIKeyZNQJKXBUVHGGFC-MUUNZHRXSA-N
XLogP5.37
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 135259104) is (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N2CCC(F)(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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is ZNQJKXBUVHGGFC-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H44FN9O3/c1-5-48(30-11-12-32-31(20-30)35(43-42-32)27-8-13-33(40-21-27)51-25(2)3)37(50)28-14-17-46(22-28)23-34(49)47-18-15-38(39,16-19-47)29-9-6-26(7-10-29)36-41-24-45(4)44-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,42,43)/t28-/m1/s1.
What are the key properties of (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 693.83 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 135259104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).