(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide

C33H33N9O2 — CID 176592606

IUPAC(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)c(-c1ccncc1)nn2CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1)[C@@H]1CCNC1
InChIInChI=1S/C33H33N9O2/c43-30(41-18-16-40(17-19-41)27-5-2-24(3-6-27)32-36-11-1-12-37-32)22-42-29-7-4-26(38-33(44)25-10-15-35-21-25)20-28(29)31(39-42)23-8-13-34-14-9-23/h1-9,11-14,20,25,35H,10,15-19,21-22H2,(H,38,44)/t25-/m1/s1
InChIKeyYABIFEJQXOGKPG-RUZDIDTESA-N
MW587.69 g/mol
LogP3.45
Rot. Bonds7

About (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide

(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 176592606) has the molecular formula C33H33N9O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID176592606
Molecular FormulaC33H33N9O2
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)c(-c1ccncc1)nn2CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1)[C@@H]1CCNC1
InChIInChI=1S/C33H33N9O2/c43-30(41-18-16-40(17-19-41)27-5-2-24(3-6-27)32-36-11-1-12-37-32)22-42-29-7-4-26(38-33(44)25-10-15-35-21-25)20-28(29)31(39-42)23-8-13-34-14-9-23/h1-9,11-14,20,25,35H,10,15-19,21-22H2,(H,38,44)/t25-/m1/s1
InChIKeyYABIFEJQXOGKPG-RUZDIDTESA-N
XLogP3.45
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313
2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 143815086
N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide
CID 58946499
1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 90761814
N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]formamide
CID 150527154
N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 63005932
N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 135306818
2-(5-chloro-3-phenylindazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 20877389
3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135306776
N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 135306756
2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 25134118
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide (CID 176592606) is (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2c(c1)c(-c1ccncc1)nn2CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1)[C@@H]1CCNC1.
What is the InChIKey of (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is YABIFEJQXOGKPG-RUZDIDTESA-N. The full InChI is InChI=1S/C33H33N9O2/c43-30(41-18-16-40(17-19-41)27-5-2-24(3-6-27)32-36-11-1-12-37-32)22-42-29-7-4-26(38-33(44)25-10-15-35-21-25)20-28(29)31(39-42)23-8-13-34-14-9-23/h1-9,11-14,20,25,35H,10,15-19,21-22H2,(H,38,44)/t25-/m1/s1.
What are the key properties of (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-3-pyridin-4-ylindazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176592606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).