4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C23H20ClF3N8O2 — CID 175422970

IUPAC4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1n[nH]c2cc(-c3cn(C4CNC(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12
InChIInChI=1S/C23H20ClF3N8O2/c1-11(36)29-21-15-4-2-12(6-18(15)31-33-21)20-10-35(34-32-20)14-8-19(28-9-14)22(37)30-13-3-5-17(24)16(7-13)23(25,26)27/h2-7,10,14,19,28H,8-9H2,1H3,(H,30,37)(H2,29,31,33,36)
InChIKeyRJEOZKIUSOFSDC-UHFFFAOYSA-N
MW532.91 g/mol
LogP3.99
Rot. Bonds5

About 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 175422970) has the molecular formula C23H20ClF3N8O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID175422970
Molecular FormulaC23H20ClF3N8O2
Molecular Weight532.91 g/mol
Exact Mass532.13
IUPAC Name4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1n[nH]c2cc(-c3cn(C4CNC(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12
InChIInChI=1S/C23H20ClF3N8O2/c1-11(36)29-21-15-4-2-12(6-18(15)31-33-21)20-10-35(34-32-20)14-8-19(28-9-14)22(37)30-13-3-5-17(24)16(7-13)23(25,26)27/h2-7,10,14,19,28H,8-9H2,1H3,(H,30,37)(H2,29,31,33,36)
InChIKeyRJEOZKIUSOFSDC-UHFFFAOYSA-N
XLogP3.99
TPSA129.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-[4-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]triazol-1-yl]-N-(2,4-dichlorophenyl)pyrrolidine-2-carboxamide
CID 168291309
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-(pyridin-3-ylamino)-1H-indazol-6-yl]pyrazol-1-yl]acetamide
CID 163215252
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide
CID 163215253
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[(2-methylindazol-6-yl)amino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide
CID 163215255
2-[4-(3-acetamido-1H-indazol-6-yl)pyrazol-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 163215256
2-[4-(3-amino-1H-indazol-6-yl)pyrazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 163215257
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[(1-methylpyrazol-4-yl)amino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide
CID 163215269
N-[6-[1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
CID 163215276
tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 164519500
(2S,4S)-4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 168275812
(2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 168282191
(2S,4S)-N-(4-bromophenyl)-4-[4-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]triazol-1-yl]pyrrolidine-2-carboxamide
CID 168283131

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 175422970) is 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)Nc1n[nH]c2cc(-c3cn(C4CNC(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12.
What is the InChIKey of 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is RJEOZKIUSOFSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N8O2/c1-11(36)29-21-15-4-2-12(6-18(15)31-33-21)20-10-35(34-32-20)14-8-19(28-9-14)22(37)30-13-3-5-17(24)16(7-13)23(25,26)27/h2-7,10,14,19,28H,8-9H2,1H3,(H,30,37)(H2,29,31,33,36).
What are the key properties of 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 532.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-acetamido-1H-indazol-6-yl)triazol-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175422970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).