(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide

C23H25FN4O2 — CID 129243911

IUPAC(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1
InChIInChI=1S/C23H25FN4O2/c1-23(2)11-17(23)22(29)28-21-10-15(5-8-27-21)14-3-4-19(16(9-14)12-25)30-20-6-7-26-13-18(20)24/h3-5,8-10,17-18,20,26H,6-7,11,13H2,1-2H3,(H,27,28,29)/t17-,18-,20+/m1/s1
InChIKeyIKPTXRGXFWBPRQ-GGPKGHCWSA-N
MW408.48 g/mol
LogP3.68
Rot. Bonds5

About (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 129243911) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID129243911
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1
InChIInChI=1S/C23H25FN4O2/c1-23(2)11-17(23)22(29)28-21-10-15(5-8-27-21)14-3-4-19(16(9-14)12-25)30-20-6-7-26-13-18(20)24/h3-5,8-10,17-18,20,26H,6-7,11,13H2,1-2H3,(H,27,28,29)/t17-,18-,20+/m1/s1
InChIKeyIKPTXRGXFWBPRQ-GGPKGHCWSA-N
XLogP3.68
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 129243911) is (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)C[C@@H]1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1.
What is the InChIKey of (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is IKPTXRGXFWBPRQ-GGPKGHCWSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-23(2)11-17(23)22(29)28-21-10-15(5-8-27-21)14-3-4-19(16(9-14)12-25)30-20-6-7-26-13-18(20)24/h3-5,8-10,17-18,20,26H,6-7,11,13H2,1-2H3,(H,27,28,29)/t17-,18-,20+/m1/s1.
What are the key properties of (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 129243911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).