methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate

C33H35FN6O4 — CID 170010075

IUPACmethyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(N5CCOCC5)n4n3)c(F)c2)C1
InChIInChI=1S/C33H35FN6O4/c1-21-25-6-4-3-5-22(25)10-12-39(21)32(41)29-19-31(37-13-15-44-16-14-37)40-30(35-29)18-28(36-40)26-8-7-24(17-27(26)34)38-11-9-23(20-38)33(42)43-2/h3-8,17-19,21,23H,9-16,20H2,1-2H3/t21-,23+/m1/s1
InChIKeyRXUXJVGKFVNZAV-GGAORHGYSA-N
MW598.68 g/mol
LogP4.13
Rot. Bonds5

About methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate (PubChem CID 170010075) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
PubChem CID170010075
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Namemethyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(N5CCOCC5)n4n3)c(F)c2)C1
InChIInChI=1S/C33H35FN6O4/c1-21-25-6-4-3-5-22(25)10-12-39(21)32(41)29-19-31(37-13-15-44-16-14-37)40-30(35-29)18-28(36-40)26-8-7-24(17-27(26)34)38-11-9-23(20-38)33(42)43-2/h3-8,17-19,21,23H,9-16,20H2,1-2H3/t21-,23+/m1/s1
InChIKeyRXUXJVGKFVNZAV-GGAORHGYSA-N
XLogP4.13
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate (CID 170010075) is methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(N5CCOCC5)n4n3)c(F)c2)C1.
What is the InChIKey of methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?
The InChIKey is RXUXJVGKFVNZAV-GGAORHGYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-21-25-6-4-3-5-22(25)10-12-39(21)32(41)29-19-31(37-13-15-44-16-14-37)40-30(35-29)18-28(36-40)26-8-7-24(17-27(26)34)38-11-9-23(20-38)33(42)43-2/h3-8,17-19,21,23H,9-16,20H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate?
methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 170010075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).