1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H30F2N6O4 — CID 169089484

About 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089484) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089484
• Molecular Formula: C28H30F2N6O4
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.23
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)nc(OC)c3F)c3c(N)ncc(CC4CCOCC4)c32)C1
• InChI: InChI=1S/C28H30F2N6O4/c1-4-21(37)35-10-7-18(15-35)36-25-17(13-16-8-11-40-12-9-16)14-32-26(31)22(25)20(34-36)6-5-19-23(29)27(38-2)33-28(39-3)24(19)30/h4,14,16,18H,1,7-13,15H2,2-3H3,(H2,31,32)/t18-/m0/s1
• InChIKey: NELSNBANCBJYMC-SFHVURJKSA-N
• XLogP: 3.03
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169089484) is 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)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-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)nc(OC)c3F)c3c(N)ncc(CC4CCOCC4)c32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NELSNBANCBJYMC-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-4-21(37)35-10-7-18(15-35)36-25-17(13-16-8-11-40-12-9-16)14-32-26(31)22(25)20(34-36)6-5-19-23(29)27(38-2)33-28(39-3)24(19)30/h4,14,16,18H,1,7-13,15H2,2-3H3,(H2,31,32)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 552.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).