N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide

C24H25FN4O4 — CID 129244436

IUPACN-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C24H25FN4O4/c1-14(30)24(32)29-9-7-21(19(25)13-29)33-20-5-4-16(10-18(20)12-26)17-6-8-27-22(11-17)28-23(31)15-2-3-15/h4-6,8,10-11,14-15,19,21,30H,2-3,7,9,13H2,1H3,(H,27,28,31)/t14-,19+,21-/m0/s1
InChIKeyJJXCFBNWRXBUDL-ZKYUUJBMSA-N
MW452.49 g/mol
LogP2.67
Rot. Bonds6

About N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 129244436) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID129244436
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC NameN-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C24H25FN4O4/c1-14(30)24(32)29-9-7-21(19(25)13-29)33-20-5-4-16(10-18(20)12-26)17-6-8-27-22(11-17)28-23(31)15-2-3-15/h4-6,8,10-11,14-15,19,21,30H,2-3,7,9,13H2,1H3,(H,27,28,31)/t14-,19+,21-/m0/s1
InChIKeyJJXCFBNWRXBUDL-ZKYUUJBMSA-N
XLogP2.67
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide (CID 129244436) is N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2C#N)[C@H](F)C1.
What is the InChIKey of N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is JJXCFBNWRXBUDL-ZKYUUJBMSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-14(30)24(32)29-9-7-21(19(25)13-29)33-20-5-4-16(10-18(20)12-26)17-6-8-27-22(11-17)28-23(31)15-2-3-15/h4-6,8,10-11,14-15,19,21,30H,2-3,7,9,13H2,1H3,(H,27,28,31)/t14-,19+,21-/m0/s1.
What are the key properties of N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129244436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).