N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide

C17H12ClF4N5O2 — CID 87918683

IUPACN-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide
SMILESCc1nn(C)c2ncc(N(C=O)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C17H12ClF4N5O2/c1-8-13-14(18)12(6-23-15(13)26(2)25-8)27(7-28)16(29)24-9-3-4-11(19)10(5-9)17(20,21)22/h3-7H,1-2H3,(H,24,29)
InChIKeyYOJOUWUYVOWBPZ-UHFFFAOYSA-N
MW429.76 g/mol
LogP4.28
Rot. Bonds3

About N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide

N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide (PubChem CID 87918683) has the molecular formula C17H12ClF4N5O2 and a molecular weight of 429.76 g/mol. Its IUPAC name is N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide
PubChem CID87918683
Molecular FormulaC17H12ClF4N5O2
Molecular Weight429.76 g/mol
Exact Mass429.06
IUPAC NameN-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide
SMILESCc1nn(C)c2ncc(N(C=O)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C17H12ClF4N5O2/c1-8-13-14(18)12(6-23-15(13)26(2)25-8)27(7-28)16(29)24-9-3-4-11(19)10(5-9)17(20,21)22/h3-7H,1-2H3,(H,24,29)
InChIKeyYOJOUWUYVOWBPZ-UHFFFAOYSA-N
XLogP4.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?
The IUPAC name of N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide (CID 87918683) is N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide.
What is the SMILES notation for N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?
The canonical SMILES for N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide is Cc1nn(C)c2ncc(N(C=O)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(Cl)c12.
What is the InChIKey of N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?
The InChIKey is YOJOUWUYVOWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5O2/c1-8-13-14(18)12(6-23-15(13)26(2)25-8)27(7-28)16(29)24-9-3-4-11(19)10(5-9)17(20,21)22/h3-7H,1-2H3,(H,24,29).
What are the key properties of N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?
N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide has a molecular weight of 429.76 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide is sourced from PubChem (CID 87918683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).