N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C27H33F4N5O4 — CID 166470736

IUPACN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NC(CCO)C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H33F4N5O4/c1-2-36-20(9-11-32-36)25(39)35-24(23(16-4-5-16)17-6-7-17)26(40)33-19-8-3-15(13-18(19)28)14-22(38)34-21(10-12-37)27(29,30)31/h3,8-9,11,13,16-17,21,23-24,37H,2,4-7,10,12,14H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyUVJXQIKNCLZVTC-UHFFFAOYSA-N
MW567.58 g/mol
LogP3.19
Rot. Bonds13

About N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 166470736) has the molecular formula C27H33F4N5O4 and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID166470736
Molecular FormulaC27H33F4N5O4
Molecular Weight567.58 g/mol
Exact Mass567.25
IUPAC NameN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NC(CCO)C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H33F4N5O4/c1-2-36-20(9-11-32-36)25(39)35-24(23(16-4-5-16)17-6-7-17)26(40)33-19-8-3-15(13-18(19)28)14-22(38)34-21(10-12-37)27(29,30)31/h3,8-9,11,13,16-17,21,23-24,37H,2,4-7,10,12,14H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyUVJXQIKNCLZVTC-UHFFFAOYSA-N
XLogP3.19
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 166470736) is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NC(CCO)C(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is UVJXQIKNCLZVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5O4/c1-2-36-20(9-11-32-36)25(39)35-24(23(16-4-5-16)17-6-7-17)26(40)33-19-8-3-15(13-18(19)28)14-22(38)34-21(10-12-37)27(29,30)31/h3,8-9,11,13,16-17,21,23-24,37H,2,4-7,10,12,14H2,1H3,(H,33,40)(H,34,38)(H,35,39).
What are the key properties of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 3.19, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 166470736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).