(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide

C35H38BrFN8O4 — CID 161309255

IUPAC(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC1(CC1)C[C@@H](C(=O)Nc1nc(Br)ccc1F)NC(=O)C2
InChIInChI=1S/C35H38BrFN8O4/c1-20(46)31-25-14-23(24-16-38-21(2)39-17-24)13-22-7-5-3-4-6-8-29(47)40-19-35(11-12-35)15-27(41-30(48)18-45(44-31)32(22)25)34(49)43-33-26(37)9-10-28(36)42-33/h9-10,13-14,16-17,27H,3-8,11-12,15,18-19H2,1-2H3,(H,40,47)(H,41,48)(H,42,43,49)/t27-/m0/s1
InChIKeyAOVDXEGLGBMRCJ-MHZLTWQESA-N
MW733.64 g/mol
LogP5.22
Rot. Bonds4

About (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide

(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide (PubChem CID 161309255) has the molecular formula C35H38BrFN8O4 and a molecular weight of 733.64 g/mol. Its IUPAC name is (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide.

Molecular Properties

Compound Name(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide
PubChem CID161309255
Molecular FormulaC35H38BrFN8O4
Molecular Weight733.64 g/mol
Exact Mass732.22
IUPAC Name(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC1(CC1)C[C@@H](C(=O)Nc1nc(Br)ccc1F)NC(=O)C2
InChIInChI=1S/C35H38BrFN8O4/c1-20(46)31-25-14-23(24-16-38-21(2)39-17-24)13-22-7-5-3-4-6-8-29(47)40-19-35(11-12-35)15-27(41-30(48)18-45(44-31)32(22)25)34(49)43-33-26(37)9-10-28(36)42-33/h9-10,13-14,16-17,27H,3-8,11-12,15,18-19H2,1-2H3,(H,40,47)(H,41,48)(H,42,43,49)/t27-/m0/s1
InChIKeyAOVDXEGLGBMRCJ-MHZLTWQESA-N
XLogP5.22
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.64
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide?
The IUPAC name of (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide (CID 161309255) is (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide.
What is the SMILES notation for (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide?
The canonical SMILES for (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC1(CC1)C[C@@H](C(=O)Nc1nc(Br)ccc1F)NC(=O)C2.
What is the InChIKey of (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide?
The InChIKey is AOVDXEGLGBMRCJ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H38BrFN8O4/c1-20(46)31-25-14-23(24-16-38-21(2)39-17-24)13-22-7-5-3-4-6-8-29(47)40-19-35(11-12-35)15-27(41-30(48)18-45(44-31)32(22)25)34(49)43-33-26(37)9-10-28(36)42-33/h9-10,13-14,16-17,27H,3-8,11-12,15,18-19H2,1-2H3,(H,40,47)(H,41,48)(H,42,43,49)/t27-/m0/s1.
What are the key properties of (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide?
(13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide has a molecular weight of 733.64 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-19-acetyl-N-(6-bromo-3-fluoro-2-pyridinyl)-22-(2-methylpyrimidin-5-yl)-8,15-dioxospiro[9,14,17,18-tetrazatricyclo[15.6.1.020,24]tetracosa-1(24),18,20,22-tetraene-11,1'-cyclopropane]-13-carboxamide is sourced from PubChem (CID 161309255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).