N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

C25H20Cl2F3N5O2 — CID 141328569

IUPACN-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCc1cc(-c2c(Cl)c3cc(Cl)ccc3n2-c2ccc(CNC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)n[nH]1
InChIInChI=1S/C25H20Cl2F3N5O2/c1-13-10-18(34-33-13)21-20(27)17-11-15(26)4-7-19(17)35(21)16-5-2-14(3-6-16)12-31-22(36)24(8-9-24)32-23(37)25(28,29)30/h2-7,10-11H,8-9,12H2,1H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyKASFBTSBNRPAJX-UHFFFAOYSA-N
MW550.37 g/mol
LogP5.46
Rot. Bonds6

About N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (PubChem CID 141328569) has the molecular formula C25H20Cl2F3N5O2 and a molecular weight of 550.37 g/mol. Its IUPAC name is N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
PubChem CID141328569
Molecular FormulaC25H20Cl2F3N5O2
Molecular Weight550.37 g/mol
Exact Mass549.09
IUPAC NameN-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCc1cc(-c2c(Cl)c3cc(Cl)ccc3n2-c2ccc(CNC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)n[nH]1
InChIInChI=1S/C25H20Cl2F3N5O2/c1-13-10-18(34-33-13)21-20(27)17-11-15(26)4-7-19(17)35(21)16-5-2-14(3-6-16)12-31-22(36)24(8-9-24)32-23(37)25(28,29)30/h2-7,10-11H,8-9,12H2,1H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyKASFBTSBNRPAJX-UHFFFAOYSA-N
XLogP5.46
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.37
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (CID 141328569) is N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is Cc1cc(-c2c(Cl)c3cc(Cl)ccc3n2-c2ccc(CNC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)n[nH]1.
What is the InChIKey of N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The InChIKey is KASFBTSBNRPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N5O2/c1-13-10-18(34-33-13)21-20(27)17-11-15(26)4-7-19(17)35(21)16-5-2-14(3-6-16)12-31-22(36)24(8-9-24)32-23(37)25(28,29)30/h2-7,10-11H,8-9,12H2,1H3,(H,31,36)(H,32,37)(H,33,34).
What are the key properties of N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide has a molecular weight of 550.37 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 141328569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).