(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide

C32H33FN6O5 — CID 130191147

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C)cc2c1OCCC2NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)n1cc(C(C)=O)c2cc(Nc3cncnc3)ccc21
InChIInChI=1S/C32H33FN6O5/c1-18-8-24-26(6-7-44-31(24)29(9-18)43-3)37-32(42)28-10-20(33)14-38(28)16-30(41)39-15-25(19(2)40)23-11-21(4-5-27(23)39)36-22-12-34-17-35-13-22/h4-5,8-9,11-13,15,17,20,26,28,36H,6-7,10,14,16H2,1-3H3,(H,37,42)/t20-,26?,28+/m1/s1
InChIKeyUPZJZLKKSKEVTC-GVEVBEQQSA-N
MW600.65 g/mol
LogP4.39
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide (PubChem CID 130191147) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
PubChem CID130191147
Molecular FormulaC32H33FN6O5
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C)cc2c1OCCC2NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)n1cc(C(C)=O)c2cc(Nc3cncnc3)ccc21
InChIInChI=1S/C32H33FN6O5/c1-18-8-24-26(6-7-44-31(24)29(9-18)43-3)37-32(42)28-10-20(33)14-38(28)16-30(41)39-15-25(19(2)40)23-11-21(4-5-27(23)39)36-22-12-34-17-35-13-22/h4-5,8-9,11-13,15,17,20,26,28,36H,6-7,10,14,16H2,1-3H3,(H,37,42)/t20-,26?,28+/m1/s1
InChIKeyUPZJZLKKSKEVTC-GVEVBEQQSA-N
XLogP4.39
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide (CID 130191147) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide is COc1cc(C)cc2c1OCCC2NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)n1cc(C(C)=O)c2cc(Nc3cncnc3)ccc21.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is UPZJZLKKSKEVTC-GVEVBEQQSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-18-8-24-26(6-7-44-31(24)29(9-18)43-3)37-32(42)28-10-20(33)14-38(28)16-30(41)39-15-25(19(2)40)23-11-21(4-5-27(23)39)36-22-12-34-17-35-13-22/h4-5,8-9,11-13,15,17,20,26,28,36H,6-7,10,14,16H2,1-3H3,(H,37,42)/t20-,26?,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 600.65 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130191147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).