(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C35H28ClF2N7O3 — CID 139314007

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H28ClF2N7O3/c1-18(46)34-26-12-20(21-14-40-19(2)41-15-21)6-9-29(26)45(43-34)17-31(47)44-16-22(37)13-30(44)35(48)42-28-5-3-4-24(33(28)38)23-7-8-27-25(32(23)36)10-11-39-27/h3-12,14-15,22,30,39H,13,16-17H2,1-2H3,(H,42,48)/t22-,30+/m1/s1
InChIKeyCHODZSCEBMUMSK-RCRUUEGKSA-N
MW668.10 g/mol
LogP6.52
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 139314007) has the molecular formula C35H28ClF2N7O3 and a molecular weight of 668.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID139314007
Molecular FormulaC35H28ClF2N7O3
Molecular Weight668.10 g/mol
Exact Mass667.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H28ClF2N7O3/c1-18(46)34-26-12-20(21-14-40-19(2)41-15-21)6-9-29(26)45(43-34)17-31(47)44-16-22(37)13-30(44)35(48)42-28-5-3-4-24(33(28)38)23-7-8-27-25(32(23)36)10-11-39-27/h3-12,14-15,22,30,39H,13,16-17H2,1-2H3,(H,42,48)/t22-,30+/m1/s1
InChIKeyCHODZSCEBMUMSK-RCRUUEGKSA-N
XLogP6.52
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 139314007) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CHODZSCEBMUMSK-RCRUUEGKSA-N. The full InChI is InChI=1S/C35H28ClF2N7O3/c1-18(46)34-26-12-20(21-14-40-19(2)41-15-21)6-9-29(26)45(43-34)17-31(47)44-16-22(37)13-30(44)35(48)42-28-5-3-4-24(33(28)38)23-7-8-27-25(32(23)36)10-11-39-27/h3-12,14-15,22,30,39H,13,16-17H2,1-2H3,(H,42,48)/t22-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 668.10 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-indol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 139314007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).