(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H30F2N6O3 — CID 167188729

IUPAC(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccn[nH]2)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C27H30F2N6O3/c1-15(2)20-7-8-22(32-26(20)29)25(18-6-4-5-17(11-18)21-9-10-31-34-21)33-27(38)23-12-19(28)14-35(23)24(37)13-30-16(3)36/h4-11,15,19,23,25H,12-14H2,1-3H3,(H,30,36)(H,31,34)(H,33,38)/t19-,23+,25?/m1/s1
InChIKeyYNOQMLJUIVYTGG-RPGGLDLESA-N
MW524.57 g/mol
LogP3.01
Rot. Bonds8

About (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167188729) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167188729
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccn[nH]2)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C27H30F2N6O3/c1-15(2)20-7-8-22(32-26(20)29)25(18-6-4-5-17(11-18)21-9-10-31-34-21)33-27(38)23-12-19(28)14-35(23)24(37)13-30-16(3)36/h4-11,15,19,23,25H,12-14H2,1-3H3,(H,30,36)(H,31,34)(H,33,38)/t19-,23+,25?/m1/s1
InChIKeyYNOQMLJUIVYTGG-RPGGLDLESA-N
XLogP3.01
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 71
CID 121279677
US10022354, Example 61
CID 121279700
US10022354, Example 69
CID 121279703
N-(4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)phenyl)-2-(pyrrolidin-1-yl)acetamide
CID 10273926
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156499994
3-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156500039
3-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500064
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500088
5-[1-[[3-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide
CID 156500274
US10022354, Example 90
CID 132070188

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167188729) is (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)NC(c1cccc(-c2ccn[nH]2)c1)c1ccc(C(C)C)c(F)n1.
What is the InChIKey of (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YNOQMLJUIVYTGG-RPGGLDLESA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-15(2)20-7-8-22(32-26(20)29)25(18-6-4-5-17(11-18)21-9-10-31-34-21)33-27(38)23-12-19(28)14-35(23)24(37)13-30-16(3)36/h4-11,15,19,23,25H,12-14H2,1-3H3,(H,30,36)(H,31,34)(H,33,38)/t19-,23+,25?/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetamidoacetyl)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).