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

C25H23FN10O — CID 118620021

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide
SMILESCc1nccn1CC(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H23FN10O/c1-16-28-7-9-35(16)15-23(37)34-22-3-2-20(13-30-22)32-25-29-6-4-21(33-25)18-10-17(11-27)24(31-12-18)36-8-5-19(26)14-36/h2-4,6-7,9-10,12-13,19H,5,8,14-15H2,1H3,(H,29,32,33)(H,30,34,37)/t19-/m0/s1
InChIKeyRWGAMRFXAUSZLC-IBGZPJMESA-N
MW498.53 g/mol
LogP3.24
Rot. Bonds7

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

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide (PubChem CID 118620021) has the molecular formula C25H23FN10O and a molecular weight of 498.53 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]-2-(2-methylimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide
PubChem CID118620021
Molecular FormulaC25H23FN10O
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide
SMILESCc1nccn1CC(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H23FN10O/c1-16-28-7-9-35(16)15-23(37)34-22-3-2-20(13-30-22)32-25-29-6-4-21(33-25)18-10-17(11-27)24(31-12-18)36-8-5-19(26)14-36/h2-4,6-7,9-10,12-13,19H,5,8,14-15H2,1H3,(H,29,32,33)(H,30,34,37)/t19-/m0/s1
InChIKeyRWGAMRFXAUSZLC-IBGZPJMESA-N
XLogP3.24
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-2-(2-methylimidazol-1-yl)acetamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide (CID 118620021) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)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]-2-(2-methylimidazol-1-yl)acetamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide is Cc1nccn1CC(=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]-2-(2-methylimidazol-1-yl)acetamide?
The InChIKey is RWGAMRFXAUSZLC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN10O/c1-16-28-7-9-35(16)15-23(37)34-22-3-2-20(13-30-22)32-25-29-6-4-21(33-25)18-10-17(11-27)24(31-12-18)36-8-5-19(26)14-36/h2-4,6-7,9-10,12-13,19H,5,8,14-15H2,1H3,(H,29,32,33)(H,30,34,37)/t19-/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]-2-(2-methylimidazol-1-yl)acetamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(2-methylimidazol-1-yl)acetamide has a molecular weight of 498.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-(2-methylimidazol-1-yl)acetamide is sourced from PubChem (CID 118620021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).