N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H28F2N4O2 — CID 91668704

IUPACN-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C22H28F2N4O2/c1-15(25-16(2)29)17-7-9-18(10-8-17)30-19-11-12-28(13-19)22-6-4-5-21(26-22)27(3)14-20(23)24/h4-10,15,19-20H,11-14H2,1-3H3,(H,25,29)/t15-,19+/m0/s1
InChIKeyYAHFZYPACUXAKG-HNAYVOBHSA-N
MW418.49 g/mol
LogP3.64
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668704) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668704
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C22H28F2N4O2/c1-15(25-16(2)29)17-7-9-18(10-8-17)30-19-11-12-28(13-19)22-6-4-5-21(26-22)27(3)14-20(23)24/h4-10,15,19-20H,11-14H2,1-3H3,(H,25,29)/t15-,19+/m0/s1
InChIKeyYAHFZYPACUXAKG-HNAYVOBHSA-N
XLogP3.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668704) is N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is YAHFZYPACUXAKG-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-15(25-16(2)29)17-7-9-18(10-8-17)30-19-11-12-28(13-19)22-6-4-5-21(26-22)27(3)14-20(23)24/h4-10,15,19-20H,11-14H2,1-3H3,(H,25,29)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 418.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-[2,2-difluoroethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).