N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H27F2N3O4 — CID 90301784

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC(F)F
InChIInChI=1S/C22H27F2N3O4/c1-14(26-15(2)28)16-4-6-17(7-5-16)31-18-9-11-27(12-18)19-8-10-25-22(21(19)29-3)30-13-20(23)24/h4-8,10,14,18,20H,9,11-13H2,1-3H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyQWMGSJPNVWEDEF-KBXCAEBGSA-N
MW435.47 g/mol
LogP3.59
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90301784) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90301784
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC(F)F
InChIInChI=1S/C22H27F2N3O4/c1-14(26-15(2)28)16-4-6-17(7-5-16)31-18-9-11-27(12-18)19-8-10-25-22(21(19)29-3)30-13-20(23)24/h4-8,10,14,18,20H,9,11-13H2,1-3H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyQWMGSJPNVWEDEF-KBXCAEBGSA-N
XLogP3.59
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.59
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-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90301784) is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC(F)F.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QWMGSJPNVWEDEF-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-14(26-15(2)28)16-4-6-17(7-5-16)31-18-9-11-27(12-18)19-8-10-25-22(21(19)29-3)30-13-20(23)24/h4-8,10,14,18,20H,9,11-13H2,1-3H3,(H,26,28)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 3.59, 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-[(3R)-1-[2-(2,2-difluoroethoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90301784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).