N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C20H15ClF3N5O2 — CID 90241494

IUPACN-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C
InChIInChI=1S/C20H15ClF3N5O2/c1-9-10(2)28-29-17(9)19(30)26-12-5-11-6-16(27-18(11)25-8-12)14-7-13(3-4-15(14)21)31-20(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyZXLHOCLGOXQKJS-UHFFFAOYSA-N
MW449.82 g/mol
LogP5.37
Rot. Bonds4

About N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 90241494) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID90241494
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC NameN-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C
InChIInChI=1S/C20H15ClF3N5O2/c1-9-10(2)28-29-17(9)19(30)26-12-5-11-6-16(27-18(11)25-8-12)14-7-13(3-4-15(14)21)31-20(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyZXLHOCLGOXQKJS-UHFFFAOYSA-N
XLogP5.37
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 90241494) is N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is ZXLHOCLGOXQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c1-9-10(2)28-29-17(9)19(30)26-12-5-11-6-16(27-18(11)25-8-12)14-7-13(3-4-15(14)21)31-20(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,30)(H,28,29).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90241494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).