2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

C21H20F3N5O4 — CID 87362242

IUPAC2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CCC[NH2+]4)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c20-18(25)15-4-1-3-12-11-24(23-17(12)15)14-8-6-13(7-9-14)22-19(26)16-5-2-10-21-16;3-2(4,5)1(6)7/h1,3-4,6-9,11,16,21H,2,5,10H2,(H2,20,25)(H,22,26);(H,6,7)/t16-;/m1./s1
InChIKeySJQIVZDIXIZJRD-PKLMIRHRSA-N
MW463.42 g/mol
LogP0.09
Rot. Bonds4

About 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87362242) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
PubChem CID87362242
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CCC[NH2+]4)cc3)nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c20-18(25)15-4-1-3-12-11-24(23-17(12)15)14-8-6-13(7-9-14)22-19(26)16-5-2-10-21-16;3-2(4,5)1(6)7/h1,3-4,6-9,11,16,21H,2,5,10H2,(H2,20,25)(H,22,26);(H,6,7)/t16-;/m1./s1
InChIKeySJQIVZDIXIZJRD-PKLMIRHRSA-N
XLogP0.09
TPSA146.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (CID 87362242) is 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is NC(=O)c1cccc2cn(-c3ccc(NC(=O)[C@H]4CCC[NH2+]4)cc3)nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is SJQIVZDIXIZJRD-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H19N5O2.C2HF3O2/c20-18(25)15-4-1-3-12-11-24(23-17(12)15)14-8-6-13(7-9-14)22-19(26)16-5-2-10-21-16;3-2(4,5)1(6)7/h1,3-4,6-9,11,16,21H,2,5,10H2,(H2,20,25)(H,22,26);(H,6,7)/t16-;/m1./s1.
What are the key properties of 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 463.42 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87362242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).