N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide

C23H23F3N8O2 — CID 162551505

IUPACN-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(-n3cnc4c(NC)[nH]nc43)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N8O2/c1-27-18(35)10-4-13-3-5-15(11-17(13)23(24,25)26)31-22(36)30-14-6-8-16(9-7-14)34-12-29-19-20(28-2)32-33-21(19)34/h3,5-9,11-12H,4,10H2,1-2H3,(H,27,35)(H2,28,32,33)(H2,30,31,36)
InChIKeyKSSPYXVPPJMOPH-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.13
Rot. Bonds7

About N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide

N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 162551505) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.49 g/mol. Its IUPAC name is N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide
PubChem CID162551505
Molecular FormulaC23H23F3N8O2
Molecular Weight500.49 g/mol
Exact Mass500.19
IUPAC NameN-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(-n3cnc4c(NC)[nH]nc43)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N8O2/c1-27-18(35)10-4-13-3-5-15(11-17(13)23(24,25)26)31-22(36)30-14-6-8-16(9-7-14)34-12-29-19-20(28-2)32-33-21(19)34/h3,5-9,11-12H,4,10H2,1-2H3,(H,27,35)(H2,28,32,33)(H2,30,31,36)
InChIKeyKSSPYXVPPJMOPH-UHFFFAOYSA-N
XLogP4.13
TPSA128.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide (CID 162551505) is N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide is CNC(=O)CCc1ccc(NC(=O)Nc2ccc(-n3cnc4c(NC)[nH]nc43)cc2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KSSPYXVPPJMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2/c1-27-18(35)10-4-13-3-5-15(11-17(13)23(24,25)26)31-22(36)30-14-6-8-16(9-7-14)34-12-29-19-20(28-2)32-33-21(19)34/h3,5-9,11-12H,4,10H2,1-2H3,(H,27,35)(H2,28,32,33)(H2,30,31,36).
What are the key properties of N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide?
N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 500.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 162551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).