1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H28F2N6O5 — CID 169089199

About 1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089199) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089199
• Molecular Formula: C28H28F2N6O5
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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)cc(OC)c3F)c3c(N)ncc(C(=O)N4CCOCC4)c32)C1
• InChI: InChI=1S/C28H28F2N6O5/c1-4-22(37)35-8-7-16(15-35)36-26-18(28(38)34-9-11-41-12-10-34)14-32-27(31)23(26)19(33-36)6-5-17-24(29)20(39-2)13-21(40-3)25(17)30/h4,13-14,16H,1,7-12,15H2,2-3H3,(H2,31,32)/t16-/m0/s1
• InChIKey: UBPLQUAARFWSGH-INIZCTEOSA-N
• XLogP: 2.14
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	2.14
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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169089199) is 1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)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)cc(OC)c3F)c3c(N)ncc(C(=O)N4CCOCC4)c32)C1.

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

The InChIKey is UBPLQUAARFWSGH-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-4-22(37)35-8-7-16(15-35)36-26-18(28(38)34-9-11-41-12-10-34)14-32-27(31)23(26)19(33-36)6-5-17-24(29)20(39-2)13-21(40-3)25(17)30/h4,13-14,16H,1,7-12,15H2,2-3H3,(H2,31,32)/t16-/m0/s1.

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

1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 566.57 g/mol, XLogP of 2.14, 5 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-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).