N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

C21H19FN8O — CID 78323183

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C21H19FN8O/c1-13(31)27-19-3-2-17(11-25-19)28-21-24-6-4-18(29-21)15-8-14(9-23)20(26-10-15)30-7-5-16(22)12-30/h2-4,6,8,10-11,16H,5,7,12H2,1H3,(H,24,28,29)(H,25,27,31)/t16-/m0/s1
InChIKeyVKTBRZGGIJAVNS-INIZCTEOSA-N
MW418.44 g/mol
LogP3.06
Rot. Bonds5

About N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (PubChem CID 78323183) has the molecular formula C21H19FN8O and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
PubChem CID78323183
Molecular FormulaC21H19FN8O
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C21H19FN8O/c1-13(31)27-19-3-2-17(11-25-19)28-21-24-6-4-18(29-21)15-8-14(9-23)20(26-10-15)30-7-5-16(22)12-30/h2-4,6,8,10-11,16H,5,7,12H2,1H3,(H,24,28,29)(H,25,27,31)/t16-/m0/s1
InChIKeyVKTBRZGGIJAVNS-INIZCTEOSA-N
XLogP3.06
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (CID 78323183) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is VKTBRZGGIJAVNS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN8O/c1-13(31)27-19-3-2-17(11-25-19)28-21-24-6-4-18(29-21)15-8-14(9-23)20(26-10-15)30-7-5-16(22)12-30/h2-4,6,8,10-11,16H,5,7,12H2,1H3,(H,24,28,29)(H,25,27,31)/t16-/m0/s1.
What are the key properties of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 418.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 78323183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).