N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C36H34FN7O3 — CID 70214000

IUPACN-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1)C1CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C36H34FN7O3/c37-31-8-6-26(18-28(31)22-45)34-30-19-29(7-9-32(30)41-42-34)40-36(47)27-10-15-43(20-27)21-33(46)44-16-11-24(12-17-44)23-2-4-25(5-3-23)35-38-13-1-14-39-35/h1-9,11,13-14,18-19,27,45H,10,12,15-17,20-22H2,(H,40,47)(H,41,42)
InChIKeyJKAKPSMVGMEZLK-UHFFFAOYSA-N
MW631.71 g/mol
LogP4.89
Rot. Bonds8

About N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 70214000) has the molecular formula C36H34FN7O3 and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID70214000
Molecular FormulaC36H34FN7O3
Molecular Weight631.71 g/mol
Exact Mass631.27
IUPAC NameN-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1)C1CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C36H34FN7O3/c37-31-8-6-26(18-28(31)22-45)34-30-19-29(7-9-32(30)41-42-34)40-36(47)27-10-15-43(20-27)21-33(46)44-16-11-24(12-17-44)23-2-4-25(5-3-23)35-38-13-1-14-39-35/h1-9,11,13-14,18-19,27,45H,10,12,15-17,20-22H2,(H,40,47)(H,41,42)
InChIKeyJKAKPSMVGMEZLK-UHFFFAOYSA-N
XLogP4.89
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 70214000) is N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1)C1CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is JKAKPSMVGMEZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O3/c37-31-8-6-26(18-28(31)22-45)34-30-19-29(7-9-32(30)41-42-34)40-36(47)27-10-15-43(20-27)21-33(46)44-16-11-24(12-17-44)23-2-4-25(5-3-23)35-38-13-1-14-39-35/h1-9,11,13-14,18-19,27,45H,10,12,15-17,20-22H2,(H,40,47)(H,41,42).
What are the key properties of N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 631.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70214000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).