1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide

C24H19F2N5O2 — CID 70992120

IUPAC1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c(=O)c(-c2cc3ccccc3[nH]2)c1)c1cnn(CC2=CC(F)C(F)C=C2)c1
InChIInChI=1S/C24H19F2N5O2/c25-19-6-5-14(7-20(19)26)12-31-13-16(10-28-31)23(32)29-17-9-18(24(33)27-11-17)22-8-15-3-1-2-4-21(15)30-22/h1-11,13,19-20,30H,12H2,(H,27,33)(H,29,32)
InChIKeyXYUZUJDKDJRQGM-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.14
Rot. Bonds5

About 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide

1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 70992120) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide
PubChem CID70992120
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c(=O)c(-c2cc3ccccc3[nH]2)c1)c1cnn(CC2=CC(F)C(F)C=C2)c1
InChIInChI=1S/C24H19F2N5O2/c25-19-6-5-14(7-20(19)26)12-31-13-16(10-28-31)23(32)29-17-9-18(24(33)27-11-17)22-8-15-3-1-2-4-21(15)30-22/h1-11,13,19-20,30H,12H2,(H,27,33)(H,29,32)
InChIKeyXYUZUJDKDJRQGM-UHFFFAOYSA-N
XLogP4.14
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide (CID 70992120) is 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide is O=C(Nc1c[nH]c(=O)c(-c2cc3ccccc3[nH]2)c1)c1cnn(CC2=CC(F)C(F)C=C2)c1.
What is the InChIKey of 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide?
The InChIKey is XYUZUJDKDJRQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c25-19-6-5-14(7-20(19)26)12-31-13-16(10-28-31)23(32)29-17-9-18(24(33)27-11-17)22-8-15-3-1-2-4-21(15)30-22/h1-11,13,19-20,30H,12H2,(H,27,33)(H,29,32).
What are the key properties of 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide?
1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[5-(1H-indol-2-yl)-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 70992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).