(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H36BrN7O5 — CID 156566747

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCNC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COC)C[C@@H]34)c2c1
InChIInChI=1S/C31H36BrN7O5/c1-5-6-7-12-33-30(43)34-20-9-10-21-22(13-20)38(37-27(21)19(3)40)16-26(41)39-23(14-31(17-44-4)15-24(31)39)29(42)36-28-18(2)8-11-25(32)35-28/h5,8-11,13,23-24H,1,6-7,12,14-17H2,2-4H3,(H2,33,34,43)(H,35,36,42)/t23-,24+,31-/m0/s1
InChIKeyHVFOVCKZDKWHNK-JLELKNTQSA-N
MW666.58 g/mol
LogP4.44
Rot. Bonds12

About (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 156566747) has the molecular formula C31H36BrN7O5 and a molecular weight of 666.58 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID156566747
Molecular FormulaC31H36BrN7O5
Molecular Weight666.58 g/mol
Exact Mass665.20
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCNC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COC)C[C@@H]34)c2c1
InChIInChI=1S/C31H36BrN7O5/c1-5-6-7-12-33-30(43)34-20-9-10-21-22(13-20)38(37-27(21)19(3)40)16-26(41)39-23(14-31(17-44-4)15-24(31)39)29(42)36-28-18(2)8-11-25(32)35-28/h5,8-11,13,23-24H,1,6-7,12,14-17H2,2-4H3,(H2,33,34,43)(H,35,36,42)/t23-,24+,31-/m0/s1
InChIKeyHVFOVCKZDKWHNK-JLELKNTQSA-N
XLogP4.44
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 156566747) is (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCNC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COC)C[C@@H]34)c2c1.
What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HVFOVCKZDKWHNK-JLELKNTQSA-N. The full InChI is InChI=1S/C31H36BrN7O5/c1-5-6-7-12-33-30(43)34-20-9-10-21-22(13-20)38(37-27(21)19(3)40)16-26(41)39-23(14-31(17-44-4)15-24(31)39)29(42)36-28-18(2)8-11-25(32)35-28/h5,8-11,13,23-24H,1,6-7,12,14-17H2,2-4H3,(H2,33,34,43)(H,35,36,42)/t23-,24+,31-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 666.58 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-6-(pent-4-enylcarbamoylamino)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 156566747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).