N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide

C27H27F3N6O2 — CID 10208404

IUPACN-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N(C)C)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C27H27F3N6O2/c1-36(2)23-11-9-19(14-22(23)27(28,29)30)33-26(37)18-6-4-5-17(13-18)7-8-20-15-24(35-34-20)32-21-10-12-25(38-3)31-16-21/h4-6,9-16H,7-8H2,1-3H3,(H,33,37)(H2,32,34,35)
InChIKeyIZFKSQVDHMOPOM-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.68
Rot. Bonds9

About N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide

N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide (PubChem CID 10208404) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide
PubChem CID10208404
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N(C)C)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C27H27F3N6O2/c1-36(2)23-11-9-19(14-22(23)27(28,29)30)33-26(37)18-6-4-5-17(13-18)7-8-20-15-24(35-34-20)32-21-10-12-25(38-3)31-16-21/h4-6,9-16H,7-8H2,1-3H3,(H,33,37)(H2,32,34,35)
InChIKeyIZFKSQVDHMOPOM-UHFFFAOYSA-N
XLogP5.68
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The IUPAC name of N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide (CID 10208404) is N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N(C)C)c(C(F)(F)F)c4)c3)[nH]n2)cn1.
What is the InChIKey of N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The InChIKey is IZFKSQVDHMOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-36(2)23-11-9-19(14-22(23)27(28,29)30)33-26(37)18-6-4-5-17(13-18)7-8-20-15-24(35-34-20)32-21-10-12-25(38-3)31-16-21/h4-6,9-16H,7-8H2,1-3H3,(H,33,37)(H2,32,34,35).
What are the key properties of N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide?
N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide has a molecular weight of 524.55 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 10208404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).