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

C21H27F2N5O2 — CID 86303365

IUPACN-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H27F2N5O2/c1-14(25-15(2)29)16-4-6-17(7-5-16)30-18-9-11-28(12-18)20-8-10-24-21(26-20)27(3)13-19(22)23/h4-8,10,14,18-19H,9,11-13H2,1-3H3,(H,25,29)/t14-,18+/m0/s1
InChIKeyGGMGTLQSTMBJEF-KBXCAEBGSA-N
MW419.48 g/mol
LogP3.03
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303365) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303365
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H27F2N5O2/c1-14(25-15(2)29)16-4-6-17(7-5-16)30-18-9-11-28(12-18)20-8-10-24-21(26-20)27(3)13-19(22)23/h4-8,10,14,18-19H,9,11-13H2,1-3H3,(H,25,29)/t14-,18+/m0/s1
InChIKeyGGMGTLQSTMBJEF-KBXCAEBGSA-N
XLogP3.03
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.03
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-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303365) is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is GGMGTLQSTMBJEF-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-14(25-15(2)29)16-4-6-17(7-5-16)30-18-9-11-28(12-18)20-8-10-24-21(26-20)27(3)13-19(22)23/h4-8,10,14,18-19H,9,11-13H2,1-3H3,(H,25,29)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).