(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide

C24H27F2N5O2 — CID 167188710

IUPAC(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1ccc2cn(C)nc2c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C24H27F2N5O2/c1-13(2)18-7-8-19(27-23(18)26)22(15-5-6-16-11-30(4)29-20(16)9-15)28-24(33)21-10-17(25)12-31(21)14(3)32/h5-9,11,13,17,21-22H,10,12H2,1-4H3,(H,28,33)/t17-,21+,22?/m1/s1
InChIKeyUAMONFLYSXKETN-HWWMDGIVSA-N
MW455.51 g/mol
LogP3.40
Rot. Bonds5

About (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188710) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188710
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1ccc2cn(C)nc2c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C24H27F2N5O2/c1-13(2)18-7-8-19(27-23(18)26)22(15-5-6-16-11-30(4)29-20(16)9-15)28-24(33)21-10-17(25)12-31(21)14(3)32/h5-9,11,13,17,21-22H,10,12H2,1-4H3,(H,28,33)/t17-,21+,22?/m1/s1
InChIKeyUAMONFLYSXKETN-HWWMDGIVSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide (CID 167188710) is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1ccc2cn(C)nc2c1)c1ccc(C(C)C)c(F)n1.
What is the InChIKey of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UAMONFLYSXKETN-HWWMDGIVSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-13(2)18-7-8-19(27-23(18)26)22(15-5-6-16-11-30(4)29-20(16)9-15)28-24(33)21-10-17(25)12-31(21)14(3)32/h5-9,11,13,17,21-22H,10,12H2,1-4H3,(H,28,33)/t17-,21+,22?/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(2-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).