3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C36H34FN9O2 — CID 58946427

IUPAC3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESC#CC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1
InChIInChI=1S/C36H34FN9O2/c1-3-36(35(48)41-28-10-11-30-29(19-28)33(43-42-30)25-5-8-27(37)9-6-25)13-16-44(23-36)22-32(47)46-18-17-45(21-24(46)2)31-12-7-26(20-40-31)34-38-14-4-15-39-34/h1,4-12,14-15,19-20,24H,13,16-18,21-23H2,2H3,(H,41,48)(H,42,43)/t24-,36?/m1/s1
InChIKeyWYYCGJHDDHWKSD-LHTANEHXSA-N
MW643.73 g/mol
LogP4.22
Rot. Bonds7

About 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 58946427) has the molecular formula C36H34FN9O2 and a molecular weight of 643.73 g/mol. Its IUPAC name is 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID58946427
Molecular FormulaC36H34FN9O2
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC Name3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESC#CC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1
InChIInChI=1S/C36H34FN9O2/c1-3-36(35(48)41-28-10-11-30-29(19-28)33(43-42-30)25-5-8-27(37)9-6-25)13-16-44(23-36)22-32(47)46-18-17-45(21-24(46)2)31-12-7-26(20-40-31)34-38-14-4-15-39-34/h1,4-12,14-15,19-20,24H,13,16-18,21-23H2,2H3,(H,41,48)(H,42,43)/t24-,36?/m1/s1
InChIKeyWYYCGJHDDHWKSD-LHTANEHXSA-N
XLogP4.22
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.73
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 58946427) is 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is C#CC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1.
What is the InChIKey of 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is WYYCGJHDDHWKSD-LHTANEHXSA-N. The full InChI is InChI=1S/C36H34FN9O2/c1-3-36(35(48)41-28-10-11-30-29(19-28)33(43-42-30)25-5-8-27(37)9-6-25)13-16-44(23-36)22-32(47)46-18-17-45(21-24(46)2)31-12-7-26(20-40-31)34-38-14-4-15-39-34/h1,4-12,14-15,19-20,24H,13,16-18,21-23H2,2H3,(H,41,48)(H,42,43)/t24-,36?/m1/s1.
What are the key properties of 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[(2R)-2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58946427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).