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

C29H29F3N6O2 — CID 10187526

IUPAC3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C29H29F3N6O2/c1-40-27-12-10-23(18-33-27)34-26-17-22(36-37-26)8-7-19-5-4-6-20(15-19)28(39)35-21-9-11-25(38-13-2-3-14-38)24(16-21)29(30,31)32/h4-6,9-12,15-18H,2-3,7-8,13-14H2,1H3,(H,35,39)(H2,34,36,37)
InChIKeyAEMDCTZAGAGRGJ-UHFFFAOYSA-N
MW550.59 g/mol
LogP6.21
Rot. Bonds9

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

3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 10187526) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide
PubChem CID10187526
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C29H29F3N6O2/c1-40-27-12-10-23(18-33-27)34-26-17-22(36-37-26)8-7-19-5-4-6-20(15-19)28(39)35-21-9-11-25(38-13-2-3-14-38)24(16-21)29(30,31)32/h4-6,9-12,15-18H,2-3,7-8,13-14H2,1H3,(H,35,39)(H2,34,36,37)
InChIKeyAEMDCTZAGAGRGJ-UHFFFAOYSA-N
XLogP6.21
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 56.21
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 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide (CID 10187526) is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1.
What is the InChIKey of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AEMDCTZAGAGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-40-27-12-10-23(18-33-27)34-26-17-22(36-37-26)8-7-19-5-4-6-20(15-19)28(39)35-21-9-11-25(38-13-2-3-14-38)24(16-21)29(30,31)32/h4-6,9-12,15-18H,2-3,7-8,13-14H2,1H3,(H,35,39)(H2,34,36,37).
What are the key properties of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10187526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).