5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H28ClF2N7O3 — CID 168927896

IUPAC5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2c(Cl)ccc3c2cnn3C2CC2(F)F)c1C(N)=O
InChIInChI=1S/C17H13ClF2N6O.C9H15NO2/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;1-3-9(11)10-6-4-5-8(10)7-12-2/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25);3,8H,1,4-7H2,2H3
InChIKeyVNCOZSGZEYILEI-UHFFFAOYSA-N
MW560.01 g/mol
LogP3.34
Rot. Bonds6

About 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927896) has the molecular formula C26H28ClF2N7O3 and a molecular weight of 560.01 g/mol. Its IUPAC name is 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927896
Molecular FormulaC26H28ClF2N7O3
Molecular Weight560.01 g/mol
Exact Mass559.19
IUPAC Name5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2c(Cl)ccc3c2cnn3C2CC2(F)F)c1C(N)=O
InChIInChI=1S/C17H13ClF2N6O.C9H15NO2/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;1-3-9(11)10-6-4-5-8(10)7-12-2/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25);3,8H,1,4-7H2,2H3
InChIKeyVNCOZSGZEYILEI-UHFFFAOYSA-N
XLogP3.34
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.01
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927896) is 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.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;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VNCOZSGZEYILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N6O.C9H15NO2/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;1-3-9(11)10-6-4-5-8(10)7-12-2/h3,5,7,13H,6H2,1H3,(H2,21,27)(H2,22,24,25);3,8H,1,4-7H2,2H3.
What are the key properties of 5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 560.01 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).