1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H25N7O2 — CID 162382582

IUPAC1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4c(cnn4C)c3)c3c(N)nccc32)C[C@@H]1COC
InChIInChI=1S/C25H25N7O2/c1-4-23(33)31-14-18(12-19(31)15-34-3)32-22-9-10-27-25(26)24(22)20(29-32)7-5-16-6-8-21-17(11-16)13-28-30(21)2/h4,6,8-11,13,18-19H,1,12,14-15H2,2-3H3,(H2,26,27)/t18?,19-/m1/s1
InChIKeyKZHHCFBCURDFDG-MUMRKEEXSA-N
MW455.52 g/mol
LogP2.27
Rot. Bonds4

About 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162382582) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162382582
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4c(cnn4C)c3)c3c(N)nccc32)C[C@@H]1COC
InChIInChI=1S/C25H25N7O2/c1-4-23(33)31-14-18(12-19(31)15-34-3)32-22-9-10-27-25(26)24(22)20(29-32)7-5-16-6-8-21-17(11-16)13-28-30(21)2/h4,6,8-11,13,18-19H,1,12,14-15H2,2-3H3,(H2,26,27)/t18?,19-/m1/s1
InChIKeyKZHHCFBCURDFDG-MUMRKEEXSA-N
XLogP2.27
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162382582) is 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(C#Cc3ccc4c(cnn4C)c3)c3c(N)nccc32)C[C@@H]1COC.
What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KZHHCFBCURDFDG-MUMRKEEXSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-4-23(33)31-14-18(12-19(31)15-34-3)32-22-9-10-27-25(26)24(22)20(29-32)7-5-16-6-8-21-17(11-16)13-28-30(21)2/h4,6,8-11,13,18-19H,1,12,14-15H2,2-3H3,(H2,26,27)/t18?,19-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).