(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

C34H31FN8O3 — CID 118322576

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C34H31FN8O3/c1-21(44)27-17-41(30-9-8-24(12-26(27)30)39-25-13-36-20-37-14-25)19-33(45)43-16-23(35)11-31(43)34(46)40-29-6-4-5-22-15-42(18-28(22)29)32-7-2-3-10-38-32/h2-10,12-14,17,20,23,31,39H,11,15-16,18-19H2,1H3,(H,40,46)/t23-,31+/m1/s1
InChIKeyWLVKHTJYPXLBSC-IPBJYNAHSA-N
MW618.67 g/mol
LogP4.87
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 118322576) has the molecular formula C34H31FN8O3 and a molecular weight of 618.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
PubChem CID118322576
Molecular FormulaC34H31FN8O3
Molecular Weight618.67 g/mol
Exact Mass618.25
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C34H31FN8O3/c1-21(44)27-17-41(30-9-8-24(12-26(27)30)39-25-13-36-20-37-14-25)19-33(45)43-16-23(35)11-31(43)34(46)40-29-6-4-5-22-15-42(18-28(22)29)32-7-2-3-10-38-32/h2-10,12-14,17,20,23,31,39H,11,15-16,18-19H2,1H3,(H,40,46)/t23-,31+/m1/s1
InChIKeyWLVKHTJYPXLBSC-IPBJYNAHSA-N
XLogP4.87
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.67
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide with MolForge

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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]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (CID 118322576) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is WLVKHTJYPXLBSC-IPBJYNAHSA-N. The full InChI is InChI=1S/C34H31FN8O3/c1-21(44)27-17-41(30-9-8-24(12-26(27)30)39-25-13-36-20-37-14-25)19-33(45)43-16-23(35)11-31(43)34(46)40-29-6-4-5-22-15-42(18-28(22)29)32-7-2-3-10-38-32/h2-10,12-14,17,20,23,31,39H,11,15-16,18-19H2,1H3,(H,40,46)/t23-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 618.67 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).