US10807952, Cmp No. 3

C29H23ClF2N6O3 — CID 126618610

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=C(C6=C(C=C5)NC=N6)Cl)F
InChIInChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1
InChIKeyATSPQHYKZNNJQE-MWTRTKDXSA-N
MW577.00 g/mol
LogP4.60
Rot. Bonds6

About US10807952, Cmp No. 3

US10807952, Cmp No. 3 (PubChem CID 126618610) has the molecular formula C29H23ClF2N6O3 and a molecular weight of 577.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameUS10807952, Cmp No. 3
PubChem CID126618610
Molecular FormulaC29H23ClF2N6O3
Molecular Weight577.00 g/mol
Exact Mass576.15
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=C(C6=C(C=C5)NC=N6)Cl)F
InChIInChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1
InChIKeyATSPQHYKZNNJQE-MWTRTKDXSA-N
XLogP4.60
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity1010

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.00
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of US10807952, Cmp No. 3?
The IUPAC name of US10807952, Cmp No. 3 (CID 126618610) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for US10807952, Cmp No. 3?
The canonical SMILES for US10807952, Cmp No. 3 is CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=C(C6=C(C=C5)NC=N6)Cl)F.
What is the InChIKey of US10807952, Cmp No. 3?
The InChIKey is ATSPQHYKZNNJQE-MWTRTKDXSA-N. The full InChI is InChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1.
What are the key properties of US10807952, Cmp No. 3?
US10807952, Cmp No. 3 has a molecular weight of 577.00 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US10807952, Cmp No. 3 is sourced from PubChem (CID 126618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).