(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide

C32H37FN6O3 — CID 126642827

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H37FN6O3/c1-18(40)30-26-8-23(24-13-34-19(2)35-14-24)3-4-27(26)39(37-30)16-29(41)38-15-25(33)9-28(38)31(42)36-17-32-10-20-5-21(11-32)7-22(6-20)12-32/h3-4,8,13-14,20-22,25,28H,5-7,9-12,15-17H2,1-2H3,(H,36,42)/t20?,21?,22?,25-,28+,32?/m1/s1
InChIKeyVHPJPIDIGMENDK-PIRRZJPHSA-N
MW572.69 g/mol
LogP4.28
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642827) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642827
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H37FN6O3/c1-18(40)30-26-8-23(24-13-34-19(2)35-14-24)3-4-27(26)39(37-30)16-29(41)38-15-25(33)9-28(38)31(42)36-17-32-10-20-5-21(11-32)7-22(6-20)12-32/h3-4,8,13-14,20-22,25,28H,5-7,9-12,15-17H2,1-2H3,(H,36,42)/t20?,21?,22?,25-,28+,32?/m1/s1
InChIKeyVHPJPIDIGMENDK-PIRRZJPHSA-N
XLogP4.28
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642827) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VHPJPIDIGMENDK-PIRRZJPHSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-18(40)30-26-8-23(24-13-34-19(2)35-14-24)3-4-27(26)39(37-30)16-29(41)38-15-25(33)9-28(38)31(42)36-17-32-10-20-5-21(11-32)7-22(6-20)12-32/h3-4,8,13-14,20-22,25,28H,5-7,9-12,15-17H2,1-2H3,(H,36,42)/t20?,21?,22?,25-,28+,32?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-adamantylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).