5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

C17H13ClF2N6O — CID 168927897

IUPAC5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2c(Cl)ccc3c2cnn3C2CC2(F)F)c1C(N)=O
InChIInChI=1S/C17H13ClF2N6O/c1-22-16-14(15(21)27)11(24-25-16)4-2-8-9-7-23-26(13-6-17(13,19)20)12(9)5-3-10(8)18/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25)
InChIKeySFEIYLZLNUDNMO-UHFFFAOYSA-N
MW390.78 g/mol
LogP2.53
Rot. Bonds3

About 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 168927897) has the molecular formula C17H13ClF2N6O and a molecular weight of 390.78 g/mol. Its IUPAC name is 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID168927897
Molecular FormulaC17H13ClF2N6O
Molecular Weight390.78 g/mol
Exact Mass390.08
IUPAC Name5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2c(Cl)ccc3c2cnn3C2CC2(F)F)c1C(N)=O
InChIInChI=1S/C17H13ClF2N6O/c1-22-16-14(15(21)27)11(24-25-16)4-2-8-9-7-23-26(13-6-17(13,19)20)12(9)5-3-10(8)18/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25)
InChIKeySFEIYLZLNUDNMO-UHFFFAOYSA-N
XLogP2.53
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 168927897) is 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is CNc1n[nH]c(C#Cc2c(Cl)ccc3c2cnn3C2CC2(F)F)c1C(N)=O.
What is the InChIKey of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is SFEIYLZLNUDNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N6O/c1-22-16-14(15(21)27)11(24-25-16)4-2-8-9-7-23-26(13-6-17(13,19)20)12(9)5-3-10(8)18/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25).
What are the key properties of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 390.78 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168927897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).