N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C18H12ClF6N5O2 — CID 2780603

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C18H12ClF6N5O2/c1-7-12-13(19)11(6-26-14(12)30(2)29-7)15(31)28-16(32)27-10-4-8(17(20,21)22)3-9(5-10)18(23,24)25/h3-6H,1-2H3,(H2,27,28,31,32)
InChIKeyNPMKARHULNASDC-UHFFFAOYSA-N
MW479.77 g/mol
LogP4.93
Rot. Bonds2

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 2780603) has the molecular formula C18H12ClF6N5O2 and a molecular weight of 479.77 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID2780603
Molecular FormulaC18H12ClF6N5O2
Molecular Weight479.77 g/mol
Exact Mass479.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C18H12ClF6N5O2/c1-7-12-13(19)11(6-26-14(12)30(2)29-7)15(31)28-16(32)27-10-4-8(17(20,21)22)3-9(5-10)18(23,24)25/h3-6H,1-2H3,(H2,27,28,31,32)
InChIKeyNPMKARHULNASDC-UHFFFAOYSA-N
XLogP4.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.77
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 2780603) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)c12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is NPMKARHULNASDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N5O2/c1-7-12-13(19)11(6-26-14(12)30(2)29-7)15(31)28-16(32)27-10-4-8(17(20,21)22)3-9(5-10)18(23,24)25/h3-6H,1-2H3,(H2,27,28,31,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 479.77 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 2780603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).