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

C28H26ClFN6O3 — CID 118322553

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H26ClFN6O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39)/t20-,26+/m1/s1
InChIKeyYYNKXNFVLQYOKI-IBVKSMDESA-N
MW549.01 g/mol
LogP4.29
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322553) has the molecular formula C28H26ClFN6O3 and a molecular weight of 549.01 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322553
Molecular FormulaC28H26ClFN6O3
Molecular Weight549.01 g/mol
Exact Mass548.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H26ClFN6O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39)/t20-,26+/m1/s1
InChIKeyYYNKXNFVLQYOKI-IBVKSMDESA-N
XLogP4.29
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 54.29
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-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322553) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YYNKXNFVLQYOKI-IBVKSMDESA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39)/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 4.29, 8 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-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).