(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

C29H23F4N7O4 — CID 118322650

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)22-12-39(23-5-3-18(8-21(22)23)36-19-9-34-14-35-10-19)13-26(42)40-11-17(30)7-24(40)28(43)37-27-20-4-2-16(29(31,32)33)6-25(20)44-38-27/h2-6,8-10,12,14,17,24,36H,7,11,13H2,1H3,(H,37,38,43)/t17-,24+/m1/s1
InChIKeyKQRHZJIHVLLZHX-OSPHWJPCSA-N
MW609.54 g/mol
LogP5.12
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 118322650) has the molecular formula C29H23F4N7O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID118322650
Molecular FormulaC29H23F4N7O4
Molecular Weight609.54 g/mol
Exact Mass609.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)22-12-39(23-5-3-18(8-21(22)23)36-19-9-34-14-35-10-19)13-26(42)40-11-17(30)7-24(40)28(43)37-27-20-4-2-16(29(31,32)33)6-25(20)44-38-27/h2-6,8-10,12,14,17,24,36H,7,11,13H2,1H3,(H,37,38,43)/t17-,24+/m1/s1
InChIKeyKQRHZJIHVLLZHX-OSPHWJPCSA-N
XLogP5.12
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[6-(trifluoromethyl)-1,2-benzoxazol-3-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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (CID 118322650) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-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-[6-(trifluoromethyl)-1,2-benzoxazol-3-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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KQRHZJIHVLLZHX-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H23F4N7O4/c1-15(41)22-12-39(23-5-3-18(8-21(22)23)36-19-9-34-14-35-10-19)13-26(42)40-11-17(30)7-24(40)28(43)37-27-20-4-2-16(29(31,32)33)6-25(20)44-38-27/h2-6,8-10,12,14,17,24,36H,7,11,13H2,1H3,(H,37,38,43)/t17-,24+/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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 5.12, 7 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-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).