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

C30H33F4N5O — CID 146455830

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-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(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C30H33F4N5O/c1-17(2)39-16-24(28(37-39)30(32,33)34)22-12-19(15-38-10-4-5-26(38)35)13-23(14-22)29(40)36-27(20-6-7-20)21-8-9-25(31)18(3)11-21/h8-9,11-14,16-17,20,27,35H,4-7,10,15H2,1-3H3,(H,36,40)/b35-26+/t27-/m0/s1
InChIKeyPQZMAGZYXLBTIG-MGVNUFJRSA-N
MW555.62 g/mol
LogP7.05
Rot. Bonds8

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455830) has the molecular formula C30H33F4N5O and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455830
Molecular FormulaC30H33F4N5O
Molecular Weight555.62 g/mol
Exact Mass555.26
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-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(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C30H33F4N5O/c1-17(2)39-16-24(28(37-39)30(32,33)34)22-12-19(15-38-10-4-5-26(38)35)13-23(14-22)29(40)36-27(20-6-7-20)21-8-9-25(31)18(3)11-21/h8-9,11-14,16-17,20,27,35H,4-7,10,15H2,1-3H3,(H,36,40)/b35-26+/t27-/m0/s1
InChIKeyPQZMAGZYXLBTIG-MGVNUFJRSA-N
XLogP7.05
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 57.05
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

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 338
CID 146455736
US10844044, Example 220
CID 146455752
US10844044, Example 293
CID 146455766
US10844044, Example 199
CID 146455776
US10844044, Example 165
CID 146455822

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-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455830) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is PQZMAGZYXLBTIG-MGVNUFJRSA-N. The full InChI is InChI=1S/C30H33F4N5O/c1-17(2)39-16-24(28(37-39)30(32,33)34)22-12-19(15-38-10-4-5-26(38)35)13-23(14-22)29(40)36-27(20-6-7-20)21-8-9-25(31)18(3)11-21/h8-9,11-14,16-17,20,27,35H,4-7,10,15H2,1-3H3,(H,36,40)/b35-26+/t27-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 555.62 g/mol, XLogP of 7.05, 8 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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).