2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide

C29H26FN5O3 — CID 177374979

IUPAC2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cccc(OC)c4F)c3)n2)C1
InChIInChI=1S/C29H26FN5O3/c1-3-26(36)34-15-12-22(17-34)35-18-24(19-10-13-31-14-11-19)28(33-35)20-6-4-7-21(16-20)32-29(37)23-8-5-9-25(38-2)27(23)30/h3-11,13-14,16,18,22H,1,12,15,17H2,2H3,(H,32,37)/t22-/m0/s1
InChIKeyFWQACVOXLHQFTR-QFIPXVFZSA-N
MW511.56 g/mol
LogP4.97
Rot. Bonds7

About 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide

2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide (PubChem CID 177374979) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide
PubChem CID177374979
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cccc(OC)c4F)c3)n2)C1
InChIInChI=1S/C29H26FN5O3/c1-3-26(36)34-15-12-22(17-34)35-18-24(19-10-13-31-14-11-19)28(33-35)20-6-4-7-21(16-20)32-29(37)23-8-5-9-25(38-2)27(23)30/h3-11,13-14,16,18,22H,1,12,15,17H2,2H3,(H,32,37)/t22-/m0/s1
InChIKeyFWQACVOXLHQFTR-QFIPXVFZSA-N
XLogP4.97
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide (CID 177374979) is 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cccc(OC)c4F)c3)n2)C1.
What is the InChIKey of 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide?
The InChIKey is FWQACVOXLHQFTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-3-26(36)34-15-12-22(17-34)35-18-24(19-10-13-31-14-11-19)28(33-35)20-6-4-7-21(16-20)32-29(37)23-8-5-9-25(38-2)27(23)30/h3-11,13-14,16,18,22H,1,12,15,17H2,2H3,(H,32,37)/t22-/m0/s1.
What are the key properties of 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide?
2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide has a molecular weight of 511.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 177374979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).