(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione

C34H34BrF2N9O5 — CID 153306657

IUPAC(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H34BrF2N9O5/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49)/t24-,26+,33-/m0/s1
InChIKeyWCWXIHRLSKVHIO-SVGJTRDOSA-N
MW766.60 g/mol
LogP4.01
Rot. Bonds4

About (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione (PubChem CID 153306657) has the molecular formula C34H34BrF2N9O5 and a molecular weight of 766.60 g/mol. Its IUPAC name is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione.

Molecular Properties

Compound Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
PubChem CID153306657
Molecular FormulaC34H34BrF2N9O5
Molecular Weight766.60 g/mol
Exact Mass765.18
IUPAC Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H34BrF2N9O5/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49)/t24-,26+,33-/m0/s1
InChIKeyWCWXIHRLSKVHIO-SVGJTRDOSA-N
XLogP4.01
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromo-3-(methoxymethyl) pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622964
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623385
methyl 2-((2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoropyrrolidine-2-carboxamido)-6-bromonicotinate
CID 126643170
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(2-methylpyrimidin-5-yl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 126654060
US11084800, Cpd No. 97
CID 135317504
US11084800, Cpd No. 170
CID 135317570
US11084800, Cpd No. 195
CID 135317668
US11084800, Cpd No. 113
CID 135317935
US11084800, Cpd No. 104
CID 135317953
US11084800, Cpd No. 291
CID 135317959
US11084800, Cpd No. 25
CID 135317979
US11084800, Cpd No. 485
CID 135318123

Frequently Asked Questions

What is the IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione (CID 153306657) is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione.
What is the SMILES notation for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The canonical SMILES for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
The InChIKey is WCWXIHRLSKVHIO-SVGJTRDOSA-N. The full InChI is InChI=1S/C34H34BrF2N9O5/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49)/t24-,26+,33-/m0/s1.
What are the key properties of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione?
(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione has a molecular weight of 766.60 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione is sourced from PubChem (CID 153306657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).