4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C23H24ClFN6O2 — CID 11952045

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC[C@H](O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1
InChIInChI=1S/C23H24ClFN6O2/c1-14(32)11-28-23(33)17-12-26-7-6-19(17)29-22-20(31-8-2-3-9-31)13-27-21(30-22)16-10-15(24)4-5-18(16)25/h4-7,10,12-14,32H,2-3,8-9,11H2,1H3,(H,28,33)(H,26,27,29,30)/t14-/m0/s1
InChIKeyJKNZCGIVCBRILR-AWEZNQCLSA-N
MW470.94 g/mol
LogP3.79
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 11952045) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID11952045
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC[C@H](O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1
InChIInChI=1S/C23H24ClFN6O2/c1-14(32)11-28-23(33)17-12-26-7-6-19(17)29-22-20(31-8-2-3-9-31)13-27-21(30-22)16-10-15(24)4-5-18(16)25/h4-7,10,12-14,32H,2-3,8-9,11H2,1H3,(H,28,33)(H,26,27,29,30)/t14-/m0/s1
InChIKeyJKNZCGIVCBRILR-AWEZNQCLSA-N
XLogP3.79
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 11952045) is 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is C[C@H](O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is JKNZCGIVCBRILR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-14(32)11-28-23(33)17-12-26-7-6-19(17)29-22-20(31-8-2-3-9-31)13-27-21(30-22)16-10-15(24)4-5-18(16)25/h4-7,10,12-14,32H,2-3,8-9,11H2,1H3,(H,28,33)(H,26,27,29,30)/t14-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 11952045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).