(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

C35H31BrF2N10O3 — CID 153306561

IUPAC(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H31BrF2N10O3/c1-19(49)31-23-11-25(21-14-39-20(2)40-15-21)41-16-27(23)47(45-31)17-30(50)48-26-12-34(13-28(34)48)18-46-10-8-22(44-46)5-3-4-9-35(37,38)24-6-7-29(36)42-32(24)43-33(26)51/h3,5-8,10-11,14-16,26,28H,4,9,12-13,17-18H2,1-2H3,(H,42,43,51)/b5-3-/t26-,28+,34-/m0/s1
InChIKeyGBGMZZHKHGJIEC-DUMBAURWSA-N
MW757.60 g/mol
LogP5.35
Rot. Bonds4

About (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (PubChem CID 153306561) has the molecular formula C35H31BrF2N10O3 and a molecular weight of 757.60 g/mol. Its IUPAC name is (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.

Molecular Properties

Compound Name(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
PubChem CID153306561
Molecular FormulaC35H31BrF2N10O3
Molecular Weight757.60 g/mol
Exact Mass756.17
IUPAC Name(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H31BrF2N10O3/c1-19(49)31-23-11-25(21-14-39-20(2)40-15-21)41-16-27(23)47(45-31)17-30(50)48-26-12-34(13-28(34)48)18-46-10-8-22(44-46)5-3-4-9-35(37,38)24-6-7-29(36)42-32(24)43-33(26)51/h3,5-8,10-11,14-16,26,28H,4,9,12-13,17-18H2,1-2H3,(H,42,43,51)/b5-3-/t26-,28+,34-/m0/s1
InChIKeyGBGMZZHKHGJIEC-DUMBAURWSA-N
XLogP5.35
TPSA153.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The IUPAC name of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (CID 153306561) is (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.
What is the SMILES notation for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The canonical SMILES for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\CCC(F)(F)c2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
The InChIKey is GBGMZZHKHGJIEC-DUMBAURWSA-N. The full InChI is InChI=1S/C35H31BrF2N10O3/c1-19(49)31-23-11-25(21-14-39-20(2)40-15-21)41-16-27(23)47(45-31)17-30(50)48-26-12-34(13-28(34)48)18-46-10-8-22(44-46)5-3-4-9-35(37,38)24-6-7-29(36)42-32(24)43-33(26)51/h3,5-8,10-11,14-16,26,28H,4,9,12-13,17-18H2,1-2H3,(H,42,43,51)/b5-3-/t26-,28+,34-/m0/s1.
What are the key properties of (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?
(1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one has a molecular weight of 757.60 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7Z,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-11,11-difluoro-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is sourced from PubChem (CID 153306561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).