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

C27H28F2N4O2 — CID 165140402

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccnnc2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-20(13-23(22)29)26(19-6-4-3-5-7-19)32-27(35)24-14-21(28)16-33(24)25(34)12-18-10-11-30-31-15-18/h3-11,13,15,17,21,24,26H,12,14,16H2,1-2H3,(H,32,35)/t21-,24+,26+/m1/s1
InChIKeyBYSHVVHKIMUGDQ-DSBYRVASSA-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-4-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165140402) 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-4-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165140402
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-4-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccnnc2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-20(13-23(22)29)26(19-6-4-3-5-7-19)32-27(35)24-14-21(28)16-33(24)25(34)12-18-10-11-30-31-15-18/h3-11,13,15,17,21,24,26H,12,14,16H2,1-2H3,(H,32,35)/t21-,24+,26+/m1/s1
InChIKeyBYSHVVHKIMUGDQ-DSBYRVASSA-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

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
Hu7691 free base
CID 135274950
N-[1-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethyl]-2-(4-propan-2-ylphenyl)acetamide
CID 145976394
2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164610679
4-fluoro-N-(2-oxo-2-(phenyl(pyridazin-3-yl)methylamino)ethyl)benzamide
CID 44578960
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471940
US10343992, Example 152
CID 122590536
(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138600
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138612
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 165138689
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138732
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165138835

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-4-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide (CID 165140402) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-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-4-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccnnc2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BYSHVVHKIMUGDQ-DSBYRVASSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-20(13-23(22)29)26(19-6-4-3-5-7-19)32-27(35)24-14-21(28)16-33(24)25(34)12-18-10-11-30-31-15-18/h3-11,13,15,17,21,24,26H,12,14,16H2,1-2H3,(H,32,35)/t21-,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-4-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-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-4-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).