(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H34BrF6N9O3 — CID 163206323

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(CCC(F)(F)F)CCC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H34BrF6N9O3/c1-18(51)29-22-10-23(21-13-42-19(2)43-14-21)44-15-25(22)49(47-29)17-28(52)50-24(11-32(3)12-26(32)50)31(53)46-30-20(4-5-27(35)45-30)16-48(8-6-33(36,37)38)9-7-34(39,40)41/h4-5,10,13-15,24,26H,6-9,11-12,16-17H2,1-3H3,(H,45,46,53)/t24-,26+,32-/m0/s1
InChIKeyMEPAUWDVIQBTJF-OSJZMRHLSA-N
MW810.60 g/mol
LogP6.28
Rot. Bonds12

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163206323) has the molecular formula C34H34BrF6N9O3 and a molecular weight of 810.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID163206323
Molecular FormulaC34H34BrF6N9O3
Molecular Weight810.60 g/mol
Exact Mass809.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(CCC(F)(F)F)CCC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H34BrF6N9O3/c1-18(51)29-22-10-23(21-13-42-19(2)43-14-21)44-15-25(22)49(47-29)17-28(52)50-24(11-32(3)12-26(32)50)31(53)46-30-20(4-5-27(35)45-30)16-48(8-6-33(36,37)38)9-7-34(39,40)41/h4-5,10,13-15,24,26H,6-9,11-12,16-17H2,1-3H3,(H,45,46,53)/t24-,26+,32-/m0/s1
InChIKeyMEPAUWDVIQBTJF-OSJZMRHLSA-N
XLogP6.28
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163206323) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(CCC(F)(F)F)CCC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MEPAUWDVIQBTJF-OSJZMRHLSA-N. The full InChI is InChI=1S/C34H34BrF6N9O3/c1-18(51)29-22-10-23(21-13-42-19(2)43-14-21)44-15-25(22)49(47-29)17-28(52)50-24(11-32(3)12-26(32)50)31(53)46-30-20(4-5-27(35)45-30)16-48(8-6-33(36,37)38)9-7-34(39,40)41/h4-5,10,13-15,24,26H,6-9,11-12,16-17H2,1-3H3,(H,45,46,53)/t24-,26+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 810.60 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163206323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).