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

C27H32ClF2N7O3 — CID 168927820

IUPAC5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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#Cc2cc(N)c(/C(=C\N)C3CC3(F)F)cc2Cl)c1C(N)=O
InChIInChI=1S/C18H17ClF2N6O.C9H15NO2/c1-25-17-15(16(24)28)14(26-27-17)3-2-8-4-13(23)9(5-12(8)19)10(7-22)11-6-18(11,20)21;1-3-9(11)10-6-4-5-8(10)7-12-2/h4-5,7,11H,6,22-23H2,1H3,(H2,24,28)(H2,25,26,27);3,8H,1,4-7H2,2H3/b10-7+;
InChIKeySIAYBYHCVKQCJB-HCUGZAAXSA-N
MW576.05 g/mol
LogP2.95
Rot. Bonds7

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

5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927820) has the molecular formula C27H32ClF2N7O3 and a molecular weight of 576.05 g/mol. Its IUPAC name is 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927820
Molecular FormulaC27H32ClF2N7O3
Molecular Weight576.05 g/mol
Exact Mass575.22
IUPAC Name5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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#Cc2cc(N)c(/C(=C\N)C3CC3(F)F)cc2Cl)c1C(N)=O
InChIInChI=1S/C18H17ClF2N6O.C9H15NO2/c1-25-17-15(16(24)28)14(26-27-17)3-2-8-4-13(23)9(5-12(8)19)10(7-22)11-6-18(11,20)21;1-3-9(11)10-6-4-5-8(10)7-12-2/h4-5,7,11H,6,22-23H2,1H3,(H2,24,28)(H2,25,26,27);3,8H,1,4-7H2,2H3/b10-7+;
InChIKeySIAYBYHCVKQCJB-HCUGZAAXSA-N
XLogP2.95
TPSA165.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.05
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927820) is 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]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#Cc2cc(N)c(/C(=C\N)C3CC3(F)F)cc2Cl)c1C(N)=O.
What is the InChIKey of 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SIAYBYHCVKQCJB-HCUGZAAXSA-N. The full InChI is InChI=1S/C18H17ClF2N6O.C9H15NO2/c1-25-17-15(16(24)28)14(26-27-17)3-2-8-4-13(23)9(5-12(8)19)10(7-22)11-6-18(11,20)21;1-3-9(11)10-6-4-5-8(10)7-12-2/h4-5,7,11H,6,22-23H2,1H3,(H2,24,28)(H2,25,26,27);3,8H,1,4-7H2,2H3/b10-7+;.
What are the key properties of 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 576.05 g/mol, XLogP of 2.95, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-amino-4-[(Z)-2-amino-1-(2,2-difluorocyclopropyl)ethenyl]-2-chlorophenyl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).