(3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C39H42F2N6O4 — CID 176702584

About (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 176702584) has the molecular formula C39H42F2N6O4 and a molecular weight of 696.80 g/mol. Its IUPAC name is (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 176702584
• Molecular Formula: C39H42F2N6O4
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.32
• IUPAC Name: (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)[C@H](C(=O)NC)C5)c4c(c3-c3c(F)cc(F)cc3OCCOC)CCC4)cc2[C@H]1C
• InChI: InChI=1S/C39H42F2N6O4/c1-6-34(48)46-12-13-47-31(22(46)2)20-30(44-47)38-35(36-29(41)18-26(40)19-33(36)51-15-14-50-5)27-8-7-9-28(27)37(43-38)24-11-10-23-17-32(39(49)42-3)45(4)21-25(23)16-24/h6,10-11,16,18-20,22,32H,1,7-9,12-15,17,21H2,2-5H3,(H,42,49)/t22-,32+/m1/s1
• InChIKey: YYHAHIAPGQTBQE-KCEHZKJRSA-N
• XLogP: 5.26
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 176702584) is (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)[C@H](C(=O)NC)C5)c4c(c3-c3c(F)cc(F)cc3OCCOC)CCC4)cc2[C@H]1C.

What is the InChIKey of (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YYHAHIAPGQTBQE-KCEHZKJRSA-N. The full InChI is InChI=1S/C39H42F2N6O4/c1-6-34(48)46-12-13-47-31(22(46)2)20-30(44-47)38-35(36-29(41)18-26(40)19-33(36)51-15-14-50-5)27-8-7-9-28(27)37(43-38)24-11-10-23-17-32(39(49)42-3)45(4)21-25(23)16-24/h6,10-11,16,18-20,22,32H,1,7-9,12-15,17,21H2,2-5H3,(H,42,49)/t22-,32+/m1/s1.

What are the key properties of (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 696.80 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 176702584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).