5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one

C28H29F4N5O5S — CID 175789208

IUPAC5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one
SMILESCc1c(C2CN(S(=O)(=O)N3CCC(O)C3)C(=O)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccccc1
InChIInChI=1S/C28H29F4N5O5S/c1-17-25(21-16-36(24(39)13-22(21)28(30,31)32)43(41,42)35-12-11-19(38)15-35)34-37(27(40)20-9-5-6-10-23(20)29)26(17)33-14-18-7-3-2-4-8-18/h2-10,19,21-22,33,38H,11-16H2,1H3
InChIKeyPLXDPNMAQIAWTP-UHFFFAOYSA-N
MW623.63 g/mol
LogP3.44
Rot. Bonds7

About 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one

5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one (PubChem CID 175789208) has the molecular formula C28H29F4N5O5S and a molecular weight of 623.63 g/mol. Its IUPAC name is 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one
PubChem CID175789208
Molecular FormulaC28H29F4N5O5S
Molecular Weight623.63 g/mol
Exact Mass623.18
IUPAC Name5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one
SMILESCc1c(C2CN(S(=O)(=O)N3CCC(O)C3)C(=O)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccccc1
InChIInChI=1S/C28H29F4N5O5S/c1-17-25(21-16-36(24(39)13-22(21)28(30,31)32)43(41,42)35-12-11-19(38)15-35)34-37(27(40)20-9-5-6-10-23(20)29)26(17)33-14-18-7-3-2-4-8-18/h2-10,19,21-22,33,38H,11-16H2,1H3
InChIKeyPLXDPNMAQIAWTP-UHFFFAOYSA-N
XLogP3.44
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one (CID 175789208) is 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one is Cc1c(C2CN(S(=O)(=O)N3CCC(O)C3)C(=O)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccccc1.
What is the InChIKey of 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one?
The InChIKey is PLXDPNMAQIAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O5S/c1-17-25(21-16-36(24(39)13-22(21)28(30,31)32)43(41,42)35-12-11-19(38)15-35)34-37(27(40)20-9-5-6-10-23(20)29)26(17)33-14-18-7-3-2-4-8-18/h2-10,19,21-22,33,38H,11-16H2,1H3.
What are the key properties of 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one?
5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one has a molecular weight of 623.63 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 175789208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).