(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H29FN6O3 — CID 126643514

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29FN6O3/c1-14(2)21(28)12-31-27(37)24-9-18-8-23(18)34(24)25(36)13-33-22-6-5-17(19-10-29-16(4)30-11-19)7-20(22)26(32-33)15(3)35/h5-7,10-11,18,23-24H,8-9,12-13H2,1-4H3,(H,31,37)/t18-,23-,24+/m1/s1
InChIKeyCONJECZSGPSSAA-QFWMQHCXSA-N
MW504.57 g/mol
LogP3.37
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643514) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643514
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29FN6O3/c1-14(2)21(28)12-31-27(37)24-9-18-8-23(18)34(24)25(36)13-33-22-6-5-17(19-10-29-16(4)30-11-19)7-20(22)26(32-33)15(3)35/h5-7,10-11,18,23-24H,8-9,12-13H2,1-4H3,(H,31,37)/t18-,23-,24+/m1/s1
InChIKeyCONJECZSGPSSAA-QFWMQHCXSA-N
XLogP3.37
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643514) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CONJECZSGPSSAA-QFWMQHCXSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-14(2)21(28)12-31-27(37)24-9-18-8-23(18)34(24)25(36)13-33-22-6-5-17(19-10-29-16(4)30-11-19)7-20(22)26(32-33)15(3)35/h5-7,10-11,18,23-24H,8-9,12-13H2,1-4H3,(H,31,37)/t18-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).