5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline

C62H77F3N14O6S2 — CID 157392171

IUPAC5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(-c2cccnc2)c1N=C=O.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)n1nc(S(N)(=O)=O)cc1CN(C)C
InChIInChI=1S/C24H31FN6O3S.C15H13FN2O.C14H15FN2.C9H18N4O2S/c1-15(2)20-10-18(25)11-21(17-8-7-9-26-13-17)23(20)27-24(32)29-35(33,34)22-12-19(14-30(5)6)31(28-22)16(3)4;1-10(2)13-6-12(16)7-14(15(13)18-9-19)11-4-3-5-17-8-11;1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10;1-7(2)13-8(6-12(3)4)5-9(11-13)16(10,14)15/h7-13,15-16H,14H2,1-6H3,(H2,27,29,32);3-8,10H,1-2H3;3-9H,16H2,1-2H3;5,7H,6H2,1-4H3,(H2,10,14,15)
InChIKeyBMDFSRPZHUVMMM-UHFFFAOYSA-N
MW1235.52 g/mol
LogP12.11
Rot. Bonds17

About 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline

5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline (PubChem CID 157392171) has the molecular formula C62H77F3N14O6S2 and a molecular weight of 1235.52 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
PubChem CID157392171
Molecular FormulaC62H77F3N14O6S2
Molecular Weight1235.52 g/mol
Exact Mass1234.55
IUPAC Name5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(-c2cccnc2)c1N=C=O.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)n1nc(S(N)(=O)=O)cc1CN(C)C
InChIInChI=1S/C24H31FN6O3S.C15H13FN2O.C14H15FN2.C9H18N4O2S/c1-15(2)20-10-18(25)11-21(17-8-7-9-26-13-17)23(20)27-24(32)29-35(33,34)22-12-19(14-30(5)6)31(28-22)16(3)4;1-10(2)13-6-12(16)7-14(15(13)18-9-19)11-4-3-5-17-8-11;1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10;1-7(2)13-8(6-12(3)4)5-9(11-13)16(10,14)15/h7-13,15-16H,14H2,1-6H3,(H2,27,29,32);3-8,10H,1-2H3;3-9H,16H2,1-2H3;5,7H,6H2,1-4H3,(H2,10,14,15)
InChIKeyBMDFSRPZHUVMMM-UHFFFAOYSA-N
XLogP12.11
TPSA271.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.52
LogP ≤ 512.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?
The IUPAC name of 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline (CID 157392171) is 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline is CC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(-c2cccnc2)c1N=C=O.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)n1nc(S(N)(=O)=O)cc1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?
The InChIKey is BMDFSRPZHUVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3S.C15H13FN2O.C14H15FN2.C9H18N4O2S/c1-15(2)20-10-18(25)11-21(17-8-7-9-26-13-17)23(20)27-24(32)29-35(33,34)22-12-19(14-30(5)6)31(28-22)16(3)4;1-10(2)13-6-12(16)7-14(15(13)18-9-19)11-4-3-5-17-8-11;1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10;1-7(2)13-8(6-12(3)4)5-9(11-13)16(10,14)15/h7-13,15-16H,14H2,1-6H3,(H2,27,29,32);3-8,10H,1-2H3;3-9H,16H2,1-2H3;5,7H,6H2,1-4H3,(H2,10,14,15).
What are the key properties of 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?
5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline has a molecular weight of 1235.52 g/mol, XLogP of 12.11, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline is sourced from PubChem (CID 157392171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).