4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen

C21H23F3N4O2 — CID 169212201

IUPAC4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen
SMILESCc1cnc(NC(=O)CN(C[C@@H]2CC2(F)F)C(=O)c2ccc(C3CC3)c(F)c2)nc1.[H][H]
InChIInChI=1S/C21H21F3N4O2.H2/c1-12-8-25-20(26-9-12)27-18(29)11-28(10-15-7-21(15,23)24)19(30)14-4-5-16(13-2-3-13)17(22)6-14;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,25,26,27,29);1H/t15-;/m0./s1
InChIKeyVEDQZMHLKMVZDJ-RSAXXLAASA-N
MW420.44 g/mol
LogP3.78
Rot. Bonds7

About 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen

4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen (PubChem CID 169212201) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen
PubChem CID169212201
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen
SMILESCc1cnc(NC(=O)CN(C[C@@H]2CC2(F)F)C(=O)c2ccc(C3CC3)c(F)c2)nc1.[H][H]
InChIInChI=1S/C21H21F3N4O2.H2/c1-12-8-25-20(26-9-12)27-18(29)11-28(10-15-7-21(15,23)24)19(30)14-4-5-16(13-2-3-13)17(22)6-14;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,25,26,27,29);1H/t15-;/m0./s1
InChIKeyVEDQZMHLKMVZDJ-RSAXXLAASA-N
XLogP3.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen?
The IUPAC name of 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen (CID 169212201) is 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen.
What is the SMILES notation for 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen?
The canonical SMILES for 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen is Cc1cnc(NC(=O)CN(C[C@@H]2CC2(F)F)C(=O)c2ccc(C3CC3)c(F)c2)nc1.[H][H].
What is the InChIKey of 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen?
The InChIKey is VEDQZMHLKMVZDJ-RSAXXLAASA-N. The full InChI is InChI=1S/C21H21F3N4O2.H2/c1-12-8-25-20(26-9-12)27-18(29)11-28(10-15-7-21(15,23)24)19(30)14-4-5-16(13-2-3-13)17(22)6-14;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,25,26,27,29);1H/t15-;/m0./s1.
What are the key properties of 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen?
4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen has a molecular weight of 420.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[[(1S)-2,2-difluorocyclopropyl]methyl]-3-fluoro-N-[2-[(5-methylpyrimidin-2-yl)amino]-2-oxoethyl]benzamide;molecular hydrogen is sourced from PubChem (CID 169212201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).