N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C28H29F4N5O — CID 146455937

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4N5O/c1-16-10-19(7-8-23(16)29)25(18-5-6-18)34-27(38)21-12-17(14-37-9-3-4-24(37)33)11-20(13-21)22-15-36(2)35-26(22)28(30,31)32/h7-8,10-13,15,18,25,33H,3-6,9,14H2,1-2H3,(H,34,38)/b33-24+/t25-/m0/s1
InChIKeyLOOUMNIFSXYYJY-DXQVBHRFSA-N
MW527.57 g/mol
LogP6.01
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455937) has the molecular formula C28H29F4N5O and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455937
Molecular FormulaC28H29F4N5O
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4N5O/c1-16-10-19(7-8-23(16)29)25(18-5-6-18)34-27(38)21-12-17(14-37-9-3-4-24(37)33)11-20(13-21)22-15-36(2)35-26(22)28(30,31)32/h7-8,10-13,15,18,25,33H,3-6,9,14H2,1-2H3,(H,34,38)/b33-24+/t25-/m0/s1
InChIKeyLOOUMNIFSXYYJY-DXQVBHRFSA-N
XLogP6.01
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 295
CID 146455714
US10844044, Example 269
CID 146455734
US10844044, Example 338
CID 146455736
US10844044, Example 220
CID 146455752
US10844044, Example 293
CID 146455766

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455937) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is LOOUMNIFSXYYJY-DXQVBHRFSA-N. The full InChI is InChI=1S/C28H29F4N5O/c1-16-10-19(7-8-23(16)29)25(18-5-6-18)34-27(38)21-12-17(14-37-9-3-4-24(37)33)11-20(13-21)22-15-36(2)35-26(22)28(30,31)32/h7-8,10-13,15,18,25,33H,3-6,9,14H2,1-2H3,(H,34,38)/b33-24+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 527.57 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).