4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

C28H19ClFN7O4S — CID 170699189

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C28H19ClFN7O4S/c29-23-14-31-28(33-19-13-32-35(16-19)15-18-10-11-26(37(38)39)24(30)12-18)34-27(23)22-17-36(25-9-5-4-8-21(22)25)42(40,41)20-6-2-1-3-7-20/h1-14,16-17H,15H2,(H,31,33,34)
InChIKeyHNCXNIVCIVNSSO-UHFFFAOYSA-N
MW604.02 g/mol
LogP6.02
Rot. Bonds8

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 170699189) has the molecular formula C28H19ClFN7O4S and a molecular weight of 604.02 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID170699189
Molecular FormulaC28H19ClFN7O4S
Molecular Weight604.02 g/mol
Exact Mass603.09
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C28H19ClFN7O4S/c29-23-14-31-28(33-19-13-32-35(16-19)15-18-10-11-26(37(38)39)24(30)12-18)34-27(23)22-17-36(25-9-5-4-8-21(22)25)42(40,41)20-6-2-1-3-7-20/h1-14,16-17H,15H2,(H,31,33,34)
InChIKeyHNCXNIVCIVNSSO-UHFFFAOYSA-N
XLogP6.02
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine (CID 170699189) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is HNCXNIVCIVNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN7O4S/c29-23-14-31-28(33-19-13-32-35(16-19)15-18-10-11-26(37(38)39)24(30)12-18)34-27(23)22-17-36(25-9-5-4-8-21(22)25)42(40,41)20-6-2-1-3-7-20/h1-14,16-17H,15H2,(H,31,33,34).
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 604.02 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-[(3-fluoro-4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 170699189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).