3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C23H22FN9O — CID 53253013

IUPAC3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)N5C[C@@H](F)C[C@H]5C#N)C4)n3)n2c1
InChIInChI=1S/C23H22FN9O/c24-16-8-18(10-26)32(13-16)23(34)31-7-1-2-17(14-31)29-20-5-6-27-22(30-20)19-11-28-21-4-3-15(9-25)12-33(19)21/h3-6,11-12,16-18H,1-2,7-8,13-14H2,(H,27,29,30)/t16-,17+,18-/m0/s1
InChIKeyFBLZUVQAMWYSOQ-KSZLIROESA-N
MW459.49 g/mol
LogP2.60
Rot. Bonds3

About 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 53253013) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID53253013
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)N5C[C@@H](F)C[C@H]5C#N)C4)n3)n2c1
InChIInChI=1S/C23H22FN9O/c24-16-8-18(10-26)32(13-16)23(34)31-7-1-2-17(14-31)29-20-5-6-27-22(30-20)19-11-28-21-4-3-15(9-25)12-33(19)21/h3-6,11-12,16-18H,1-2,7-8,13-14H2,(H,27,29,30)/t16-,17+,18-/m0/s1
InChIKeyFBLZUVQAMWYSOQ-KSZLIROESA-N
XLogP2.60
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 53253013) is 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(-c3nccc(N[C@@H]4CCCN(C(=O)N5C[C@@H](F)C[C@H]5C#N)C4)n3)n2c1.
What is the InChIKey of 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is FBLZUVQAMWYSOQ-KSZLIROESA-N. The full InChI is InChI=1S/C23H22FN9O/c24-16-8-18(10-26)32(13-16)23(34)31-7-1-2-17(14-31)29-20-5-6-27-22(30-20)19-11-28-21-4-3-15(9-25)12-33(19)21/h3-6,11-12,16-18H,1-2,7-8,13-14H2,(H,27,29,30)/t16-,17+,18-/m0/s1.
What are the key properties of 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 459.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 53253013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).