5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide

C20H22F3N7O — CID 135985523

IUPAC5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H22F3N7O/c1-12-10-29(4-5-30(12)17-3-2-15(9-26-17)20(21,22)23)11-14-8-27-28-18(14)16-6-13(7-25-16)19(24)31/h2-3,6-9,12,25H,4-5,10-11H2,1H3,(H2,24,31)(H,27,28)/t12-/m1/s1
InChIKeyVXRJXALRGFYVGN-GFCCVEGCSA-N
MW433.44 g/mol
LogP2.63
Rot. Bonds5

About 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide

5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide (PubChem CID 135985523) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide
PubChem CID135985523
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H22F3N7O/c1-12-10-29(4-5-30(12)17-3-2-15(9-26-17)20(21,22)23)11-14-8-27-28-18(14)16-6-13(7-25-16)19(24)31/h2-3,6-9,12,25H,4-5,10-11H2,1H3,(H2,24,31)(H,27,28)/t12-/m1/s1
InChIKeyVXRJXALRGFYVGN-GFCCVEGCSA-N
XLogP2.63
TPSA106.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide (CID 135985523) is 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide is C[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is VXRJXALRGFYVGN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-12-10-29(4-5-30(12)17-3-2-15(9-26-17)20(21,22)23)11-14-8-27-28-18(14)16-6-13(7-25-16)19(24)31/h2-3,6-9,12,25H,4-5,10-11H2,1H3,(H2,24,31)(H,27,28)/t12-/m1/s1.
What are the key properties of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide?
5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 135985523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).