(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

C36H33F2N7O3 — CID 25155715

IUPAC(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIInChI=1S/C36H33F2N7O3/c1-48-36(35(47)41-27-8-10-31-29(20-27)33(43-42-31)24-3-6-26(37)7-4-24)13-18-44(22-36)21-32(46)45-16-11-23(12-17-45)28-9-5-25(19-30(28)38)34-39-14-2-15-40-34/h2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43)/t36-/m0/s1
InChIKeyAJLWDJDWMFJLHM-BHVANESWSA-N
MW649.70 g/mol
LogP5.31
Rot. Bonds8

About (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (PubChem CID 25155715) has the molecular formula C36H33F2N7O3 and a molecular weight of 649.70 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
PubChem CID25155715
Molecular FormulaC36H33F2N7O3
Molecular Weight649.70 g/mol
Exact Mass649.26
IUPAC Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIInChI=1S/C36H33F2N7O3/c1-48-36(35(47)41-27-8-10-31-29(20-27)33(43-42-31)24-3-6-26(37)7-4-24)13-18-44(22-36)21-32(46)45-16-11-23(12-17-45)28-9-5-25(19-30(28)38)34-39-14-2-15-40-34/h2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43)/t36-/m0/s1
InChIKeyAJLWDJDWMFJLHM-BHVANESWSA-N
XLogP5.31
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (CID 25155715) is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1.
What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The InChIKey is AJLWDJDWMFJLHM-BHVANESWSA-N. The full InChI is InChI=1S/C36H33F2N7O3/c1-48-36(35(47)41-27-8-10-31-29(20-27)33(43-42-31)24-3-6-26(37)7-4-24)13-18-44(22-36)21-32(46)45-16-11-23(12-17-45)28-9-5-25(19-30(28)38)34-39-14-2-15-40-34/h2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43)/t36-/m0/s1.
What are the key properties of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide has a molecular weight of 649.70 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 25155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).