N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H36F4N6O3 — CID 167306063

IUPACN-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1CN
InChIInChI=1S/C28H36F4N6O3/c1-14(2)38-22(8-9-35-38)26(40)37-24(23(16-4-5-16)17-6-7-17)27(41)36-21-10-18(12-33)19(11-20(21)29)15(3)25(39)34-13-28(30,31)32/h8-11,14-17,23-24H,4-7,12-13,33H2,1-3H3,(H,34,39)(H,36,41)(H,37,40)
InChIKeySYDGERJKXHVQFQ-UHFFFAOYSA-N
MW580.63 g/mol
LogP4.02
Rot. Bonds12

About N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306063) has the molecular formula C28H36F4N6O3 and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167306063
Molecular FormulaC28H36F4N6O3
Molecular Weight580.63 g/mol
Exact Mass580.28
IUPAC NameN-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1CN
InChIInChI=1S/C28H36F4N6O3/c1-14(2)38-22(8-9-35-38)26(40)37-24(23(16-4-5-16)17-6-7-17)27(41)36-21-10-18(12-33)19(11-20(21)29)15(3)25(39)34-13-28(30,31)32/h8-11,14-17,23-24H,4-7,12-13,33H2,1-3H3,(H,34,39)(H,36,41)(H,37,40)
InChIKeySYDGERJKXHVQFQ-UHFFFAOYSA-N
XLogP4.02
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306063) is N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1CN.
What is the InChIKey of N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is SYDGERJKXHVQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N6O3/c1-14(2)38-22(8-9-35-38)26(40)37-24(23(16-4-5-16)17-6-7-17)27(41)36-21-10-18(12-33)19(11-20(21)29)15(3)25(39)34-13-28(30,31)32/h8-11,14-17,23-24H,4-7,12-13,33H2,1-3H3,(H,34,39)(H,36,41)(H,37,40).
What are the key properties of N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).