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

C28H29F4N5O2 — CID 146455877

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)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(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4N5O2/c1-36-15-21(26(35-36)28(30,31)32)19-10-16(14-37-9-3-4-24(37)33)11-20(12-19)27(38)34-25(17-5-6-17)18-7-8-22(29)23(13-18)39-2/h7-8,10-13,15,17,25,33H,3-6,9,14H2,1-2H3,(H,34,38)/b33-24+/t25-/m0/s1
InChIKeyMOGMWQNFULMKHJ-DXQVBHRFSA-N
MW543.57 g/mol
LogP5.71
Rot. Bonds8

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

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455877) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455877
Molecular FormulaC28H29F4N5O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)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(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4N5O2/c1-36-15-21(26(35-36)28(30,31)32)19-10-16(14-37-9-3-4-24(37)33)11-20(12-19)27(38)34-25(17-5-6-17)18-7-8-22(29)23(13-18)39-2/h7-8,10-13,15,17,25,33H,3-6,9,14H2,1-2H3,(H,34,38)/b33-24+/t25-/m0/s1
InChIKeyMOGMWQNFULMKHJ-DXQVBHRFSA-N
XLogP5.71
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455877) is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is MOGMWQNFULMKHJ-DXQVBHRFSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-36-15-21(26(35-36)28(30,31)32)19-10-16(14-37-9-3-4-24(37)33)11-20(12-19)27(38)34-25(17-5-6-17)18-7-8-22(29)23(13-18)39-2/h7-8,10-13,15,17,25,33H,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-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 543.57 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).