(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide

C27H28F2N4O2 — CID 165138689

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cccnn2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-11-10-19(13-23(22)29)26(18-7-4-3-5-8-18)31-27(35)24-14-20(28)16-33(24)25(34)15-21-9-6-12-30-32-21/h3-13,17,20,24,26H,14-16H2,1-2H3,(H,31,35)/t20-,24+,26+/m1/s1
InChIKeyLQDWSTOPZFBLCW-PSUQPPDWSA-N
MW478.54 g/mol
LogP4.13
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165138689) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165138689
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cccnn2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-11-10-19(13-23(22)29)26(18-7-4-3-5-8-18)31-27(35)24-14-20(28)16-33(24)25(34)15-21-9-6-12-30-32-21/h3-13,17,20,24,26H,14-16H2,1-2H3,(H,31,35)/t20-,24+,26+/m1/s1
InChIKeyLQDWSTOPZFBLCW-PSUQPPDWSA-N
XLogP4.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
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Hu7691 free base
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N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylpyridazine-3-carboxamide
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N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
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CID 145976394

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide (CID 165138689) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cccnn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is LQDWSTOPZFBLCW-PSUQPPDWSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-17(2)22-11-10-19(13-23(22)29)26(18-7-4-3-5-8-18)31-27(35)24-14-20(28)16-33(24)25(34)15-21-9-6-12-30-32-21/h3-13,17,20,24,26H,14-16H2,1-2H3,(H,31,35)/t20-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).