N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H26F2N4O3 — CID 91668639

IUPACN-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1
InChIInChI=1S/C24H26F2N4O3/c1-15(28-16(2)31)17-3-5-19(6-4-17)33-20-9-10-30(13-20)22-7-8-23(29-21(22)12-27)32-14-18-11-24(18,25)26/h3-8,15,18,20H,9-11,13-14H2,1-2H3,(H,28,31)/t15-,18?,20?/m0/s1
InChIKeyGNJIVUSCEGKRGE-IJNIYJAUSA-N
MW456.49 g/mol
LogP3.84
Rot. Bonds8

About N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668639) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668639
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1
InChIInChI=1S/C24H26F2N4O3/c1-15(28-16(2)31)17-3-5-19(6-4-17)33-20-9-10-30(13-20)22-7-8-23(29-21(22)12-27)32-14-18-11-24(18,25)26/h3-8,15,18,20H,9-11,13-14H2,1-2H3,(H,28,31)/t15-,18?,20?/m0/s1
InChIKeyGNJIVUSCEGKRGE-IJNIYJAUSA-N
XLogP3.84
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.84
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-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668639) is N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is GNJIVUSCEGKRGE-IJNIYJAUSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-15(28-16(2)31)17-3-5-19(6-4-17)33-20-9-10-30(13-20)22-7-8-23(29-21(22)12-27)32-14-18-11-24(18,25)26/h3-8,15,18,20H,9-11,13-14H2,1-2H3,(H,28,31)/t15-,18?,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 456.49 g/mol, XLogP of 3.84, 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-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).