1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C36H36FN5O3S — CID 169134648

IUPAC1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)c(C)n2)C1
InChIInChI=1S/C36H36FN5O3S/c1-4-32(43)41-13-10-27(20-41)42-21-30(22(2)40-42)35-33(28-8-7-26(37)18-31(28)45-15-14-44-3)36-29(11-16-46-36)34(39-35)24-5-6-25-19-38-12-9-23(25)17-24/h4-8,11,16-18,21,27,38H,1,9-10,12-15,19-20H2,2-3H3/t27-/m0/s1
InChIKeyWVYYLQJBZAHVCW-MHZLTWQESA-N
MW637.78 g/mol
LogP6.57
Rot. Bonds9

About 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169134648) has the molecular formula C36H36FN5O3S and a molecular weight of 637.78 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169134648
Molecular FormulaC36H36FN5O3S
Molecular Weight637.78 g/mol
Exact Mass637.25
IUPAC Name1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)c(C)n2)C1
InChIInChI=1S/C36H36FN5O3S/c1-4-32(43)41-13-10-27(20-41)42-21-30(22(2)40-42)35-33(28-8-7-26(37)18-31(28)45-15-14-44-3)36-29(11-16-46-36)34(39-35)24-5-6-25-19-38-12-9-23(25)17-24/h4-8,11,16-18,21,27,38H,1,9-10,12-15,19-20H2,2-3H3/t27-/m0/s1
InChIKeyWVYYLQJBZAHVCW-MHZLTWQESA-N
XLogP6.57
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169134648) is 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)c(C)n2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WVYYLQJBZAHVCW-MHZLTWQESA-N. The full InChI is InChI=1S/C36H36FN5O3S/c1-4-32(43)41-13-10-27(20-41)42-21-30(22(2)40-42)35-33(28-8-7-26(37)18-31(28)45-15-14-44-3)36-29(11-16-46-36)34(39-35)24-5-6-25-19-38-12-9-23(25)17-24/h4-8,11,16-18,21,27,38H,1,9-10,12-15,19-20H2,2-3H3/t27-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 637.78 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169134648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).