(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H27ClF2N6O3 — CID 126642799

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-10-9-19(11-24(25)28)20-13-38-33(37)39-14-20)17-30(44)42-15-21(35)12-29(42)32(45)40-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)34/h2-11,13-14,16,21,29H,12,15,17H2,1H3,(H,40,45)(H2,37,38,39)/t21-,29+/m1/s1
InChIKeyYXMVUCOFWNIOJO-PBBNMVCDSA-N
MW629.07 g/mol
LogP5.92
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642799) has the molecular formula C33H27ClF2N6O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642799
Molecular FormulaC33H27ClF2N6O3
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-10-9-19(11-24(25)28)20-13-38-33(37)39-14-20)17-30(44)42-15-21(35)12-29(42)32(45)40-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)34/h2-11,13-14,16,21,29H,12,15,17H2,1H3,(H,40,45)(H2,37,38,39)/t21-,29+/m1/s1
InChIKeyYXMVUCOFWNIOJO-PBBNMVCDSA-N
XLogP5.92
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.92
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-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126642799) is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YXMVUCOFWNIOJO-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-10-9-19(11-24(25)28)20-13-38-33(37)39-14-20)17-30(44)42-15-21(35)12-29(42)32(45)40-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)34/h2-11,13-14,16,21,29H,12,15,17H2,1H3,(H,40,45)(H2,37,38,39)/t21-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 5.92, 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-aminopyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).