(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide

C27H22Br2FN5O4 — CID 137487999

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccc(Oc3ncc(Br)cn3)cc12
InChIInChI=1S/C27H22Br2FN5O4/c1-15(36)22-13-34(23-6-5-20(9-21(22)23)39-27-31-10-17(29)11-32-27)14-25(37)35-12-18(30)8-24(35)26(38)33-19-4-2-3-16(28)7-19/h2-7,9-11,13,18,24H,8,12,14H2,1H3,(H,33,38)/t18-,24+/m1/s1
InChIKeyMQCIXQFLYVKWRY-KOSHJBKYSA-N
MW659.31 g/mol
LogP5.53
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 137487999) has the molecular formula C27H22Br2FN5O4 and a molecular weight of 659.31 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID137487999
Molecular FormulaC27H22Br2FN5O4
Molecular Weight659.31 g/mol
Exact Mass657.00
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccc(Oc3ncc(Br)cn3)cc12
InChIInChI=1S/C27H22Br2FN5O4/c1-15(36)22-13-34(23-6-5-20(9-21(22)23)39-27-31-10-17(29)11-32-27)14-25(37)35-12-18(30)8-24(35)26(38)33-19-4-2-3-16(28)7-19/h2-7,9-11,13,18,24H,8,12,14H2,1H3,(H,33,38)/t18-,24+/m1/s1
InChIKeyMQCIXQFLYVKWRY-KOSHJBKYSA-N
XLogP5.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide (CID 137487999) is (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccc(Oc3ncc(Br)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MQCIXQFLYVKWRY-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H22Br2FN5O4/c1-15(36)22-13-34(23-6-5-20(9-21(22)23)39-27-31-10-17(29)11-32-27)14-25(37)35-12-18(30)8-24(35)26(38)33-19-4-2-3-16(28)7-19/h2-7,9-11,13,18,24H,8,12,14H2,1H3,(H,33,38)/t18-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 659.31 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137487999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).