N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

C21H25F4N5O2 — CID 91824916

IUPACN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H25F4N5O2/c1-13(27-20(31)19(24)25)14-3-5-15(6-4-14)32-16-8-10-30(11-16)18-7-9-26-21(28-18)29(2)12-17(22)23/h3-7,9,13,16-17,19H,8,10-12H2,1-2H3,(H,27,31)/t13-,16?/m0/s1
InChIKeyFZCSLERZLXVRKX-KNVGNIICSA-N
MW455.46 g/mol
LogP3.28
Rot. Bonds9

About N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (PubChem CID 91824916) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
PubChem CID91824916
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC NameN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H25F4N5O2/c1-13(27-20(31)19(24)25)14-3-5-15(6-4-14)32-16-8-10-30(11-16)18-7-9-26-21(28-18)29(2)12-17(22)23/h3-7,9,13,16-17,19H,8,10-12H2,1-2H3,(H,27,31)/t13-,16?/m0/s1
InChIKeyFZCSLERZLXVRKX-KNVGNIICSA-N
XLogP3.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (CID 91824916) is N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is C[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The InChIKey is FZCSLERZLXVRKX-KNVGNIICSA-N. The full InChI is InChI=1S/C21H25F4N5O2/c1-13(27-20(31)19(24)25)14-3-5-15(6-4-14)32-16-8-10-30(11-16)18-7-9-26-21(28-18)29(2)12-17(22)23/h3-7,9,13,16-17,19H,8,10-12H2,1-2H3,(H,27,31)/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide has a molecular weight of 455.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 91824916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).