1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H23N7O2 — CID 176733164

IUPAC1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccn4ccnc4c3)c3c(N)ncc(C(=O)C4CC4)c32)C1
InChIInChI=1S/C26H23N7O2/c1-2-22(34)32-11-8-18(15-32)33-24-19(25(35)17-4-5-17)14-29-26(27)23(24)20(30-33)6-3-16-7-10-31-12-9-28-21(31)13-16/h2,7,9-10,12-14,17-18H,1,4-5,8,11,15H2,(H2,27,29)/t18-/m0/s1
InChIKeySBMIDSNPTHVUMU-SFHVURJKSA-N
MW465.52 g/mol
LogP2.61
Rot. Bonds4

About 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176733164) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176733164
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccn4ccnc4c3)c3c(N)ncc(C(=O)C4CC4)c32)C1
InChIInChI=1S/C26H23N7O2/c1-2-22(34)32-11-8-18(15-32)33-24-19(25(35)17-4-5-17)14-29-26(27)23(24)20(30-33)6-3-16-7-10-31-12-9-28-21(31)13-16/h2,7,9-10,12-14,17-18H,1,4-5,8,11,15H2,(H2,27,29)/t18-/m0/s1
InChIKeySBMIDSNPTHVUMU-SFHVURJKSA-N
XLogP2.61
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.61
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-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 176733164) is 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccn4ccnc4c3)c3c(N)ncc(C(=O)C4CC4)c32)C1.
What is the InChIKey of 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SBMIDSNPTHVUMU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-2-22(34)32-11-8-18(15-32)33-24-19(25(35)17-4-5-17)14-29-26(27)23(24)20(30-33)6-3-16-7-10-31-12-9-28-21(31)13-16/h2,7,9-10,12-14,17-18H,1,4-5,8,11,15H2,(H2,27,29)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 465.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).