(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C29H36ClN7O3 — CID 168927743

IUPAC(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/N=C(N)/C(C(N)=O)=C(\N)C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1.C=CC(=O)N1CCCC1COC
InChIInChI=1S/C20H21ClN6O.C9H15NO2/c1-25-19(23)17(20(24)28)16(22)7-6-12-14-9-26-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10;1-3-9(11)10-6-4-5-8(10)7-12-2/h8-11H,2-5,22H2,1H3,(H2,23,25)(H2,24,28);3,8H,1,4-7H2,2H3/b17-16+;
InChIKeyPHIYFEGQHFEOFW-CMBBICFISA-N
MW566.11 g/mol
LogP2.75
Rot. Bonds7

About (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927743) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927743
Molecular FormulaC29H36ClN7O3
Molecular Weight566.11 g/mol
Exact Mass565.26
IUPAC Name(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/N=C(N)/C(C(N)=O)=C(\N)C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1.C=CC(=O)N1CCCC1COC
InChIInChI=1S/C20H21ClN6O.C9H15NO2/c1-25-19(23)17(20(24)28)16(22)7-6-12-14-9-26-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10;1-3-9(11)10-6-4-5-8(10)7-12-2/h8-11H,2-5,22H2,1H3,(H2,23,25)(H2,24,28);3,8H,1,4-7H2,2H3/b17-16+;
InChIKeyPHIYFEGQHFEOFW-CMBBICFISA-N
XLogP2.75
TPSA154.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.11
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927743) is (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C/N=C(N)/C(C(N)=O)=C(\N)C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1.C=CC(=O)N1CCCC1COC.
What is the InChIKey of (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PHIYFEGQHFEOFW-CMBBICFISA-N. The full InChI is InChI=1S/C20H21ClN6O.C9H15NO2/c1-25-19(23)17(20(24)28)16(22)7-6-12-14-9-26-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10;1-3-9(11)10-6-4-5-8(10)7-12-2/h8-11H,2-5,22H2,1H3,(H2,23,25)(H2,24,28);3,8H,1,4-7H2,2H3/b17-16+;.
What are the key properties of (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 566.11 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-5-(5-chloro-1,7-dicyclopropylindazol-4-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).