2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C18H17FN8 — CID 78323184

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H17FN8/c1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25)/t14-/m0/s1
InChIKeyMDUNRSWUMFMTLZ-AWEZNQCLSA-N
MW364.39 g/mol
LogP2.44
Rot. Bonds4

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78323184) has the molecular formula C18H17FN8 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78323184
Molecular FormulaC18H17FN8
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H17FN8/c1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25)/t14-/m0/s1
InChIKeyMDUNRSWUMFMTLZ-AWEZNQCLSA-N
XLogP2.44
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78323184) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile is Cn1cc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is MDUNRSWUMFMTLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17FN8/c1-26-11-15(9-23-26)24-18-21-4-2-16(25-18)13-6-12(7-20)17(22-8-13)27-5-3-14(19)10-27/h2,4,6,8-9,11,14H,3,5,10H2,1H3,(H,21,24,25)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 364.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78323184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).