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

C30H29FN6O3S — CID 169135421

IUPAC1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C30H29FN6O3S/c1-4-26(38)36-9-7-22(18-36)37-17-20(15-33-37)29-27(23-6-5-21(31)13-25(23)40-11-10-39-3)30-24(8-12-41-30)28(34-29)19-14-32-35(2)16-19/h4-6,8,12-17,22H,1,7,9-11,18H2,2-3H3/t22-/m0/s1
InChIKeyARVUZEZCWAVJNW-QFIPXVFZSA-N
MW572.67 g/mol
LogP5.35
Rot. Bonds9

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

1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169135421) has the molecular formula C30H29FN6O3S and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169135421
Molecular FormulaC30H29FN6O3S
Molecular Weight572.67 g/mol
Exact Mass572.20
IUPAC Name1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C30H29FN6O3S/c1-4-26(38)36-9-7-22(18-36)37-17-20(15-33-37)29-27(23-6-5-21(31)13-25(23)40-11-10-39-3)30-24(8-12-41-30)28(34-29)19-14-32-35(2)16-19/h4-6,8,12-17,22H,1,7,9-11,18H2,2-3H3/t22-/m0/s1
InChIKeyARVUZEZCWAVJNW-QFIPXVFZSA-N
XLogP5.35
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169135421) is 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ARVUZEZCWAVJNW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29FN6O3S/c1-4-26(38)36-9-7-22(18-36)37-17-20(15-33-37)29-27(23-6-5-21(31)13-25(23)40-11-10-39-3)30-24(8-12-41-30)28(34-29)19-14-32-35(2)16-19/h4-6,8,12-17,22H,1,7,9-11,18H2,2-3H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 572.67 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169135421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).