N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide

C31H23ClFN7O3S — CID 170699347

IUPACN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1
InChIInChI=1S/C31H23ClFN7O3S/c1-2-29(41)36-21-13-12-20(27(33)14-21)17-39-18-22(15-35-39)37-31-34-16-26(32)30(38-31)25-19-40(28-11-7-6-10-24(25)28)44(42,43)23-8-4-3-5-9-23/h2-16,18-19H,1,17H2,(H,36,41)(H,34,37,38)
InChIKeyJOGHDXHHNWSMLV-UHFFFAOYSA-N
MW628.09 g/mol
LogP6.24
Rot. Bonds9

About N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide

N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide (PubChem CID 170699347) has the molecular formula C31H23ClFN7O3S and a molecular weight of 628.09 g/mol. Its IUPAC name is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide
PubChem CID170699347
Molecular FormulaC31H23ClFN7O3S
Molecular Weight628.09 g/mol
Exact Mass627.13
IUPAC NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1
InChIInChI=1S/C31H23ClFN7O3S/c1-2-29(41)36-21-13-12-20(27(33)14-21)17-39-18-22(15-35-39)37-31-34-16-26(32)30(38-31)25-19-40(28-11-7-6-10-24(25)28)44(42,43)23-8-4-3-5-9-23/h2-16,18-19H,1,17H2,(H,36,41)(H,34,37,38)
InChIKeyJOGHDXHHNWSMLV-UHFFFAOYSA-N
XLogP6.24
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.09
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide (CID 170699347) is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1.
What is the InChIKey of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The InChIKey is JOGHDXHHNWSMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN7O3S/c1-2-29(41)36-21-13-12-20(27(33)14-21)17-39-18-22(15-35-39)37-31-34-16-26(32)30(38-31)25-19-40(28-11-7-6-10-24(25)28)44(42,43)23-8-4-3-5-9-23/h2-16,18-19H,1,17H2,(H,36,41)(H,34,37,38).
What are the key properties of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide has a molecular weight of 628.09 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170699347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).