5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide

C22H25FN10O — CID 162643363

IUPAC5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
SMILESCNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@H]5CNC[C@@H]5F)c(C)n4)n3)cc12
InChIInChI=1S/C22H25FN10O/c1-12-17(28-16-10-25-9-15(16)23)11-33(30-12)19-6-7-26-22(29-19)27-13-4-5-18-14(8-13)20(21(34)24-2)31-32(18)3/h4-8,11,15-16,25,28H,9-10H2,1-3H3,(H,24,34)(H,26,27,29)/t15-,16-/m0/s1
InChIKeyUNCXAXWZQHNFNG-HOTGVXAUSA-N
MW464.51 g/mol
LogP1.68
Rot. Bonds6

About 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide

5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide (PubChem CID 162643363) has the molecular formula C22H25FN10O and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
PubChem CID162643363
Molecular FormulaC22H25FN10O
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC Name5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
SMILESCNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@H]5CNC[C@@H]5F)c(C)n4)n3)cc12
InChIInChI=1S/C22H25FN10O/c1-12-17(28-16-10-25-9-15(16)23)11-33(30-12)19-6-7-26-22(29-19)27-13-4-5-18-14(8-13)20(21(34)24-2)31-32(18)3/h4-8,11,15-16,25,28H,9-10H2,1-3H3,(H,24,34)(H,26,27,29)/t15-,16-/m0/s1
InChIKeyUNCXAXWZQHNFNG-HOTGVXAUSA-N
XLogP1.68
TPSA126.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The IUPAC name of 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide (CID 162643363) is 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The canonical SMILES for 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide is CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@H]5CNC[C@@H]5F)c(C)n4)n3)cc12.
What is the InChIKey of 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The InChIKey is UNCXAXWZQHNFNG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25FN10O/c1-12-17(28-16-10-25-9-15(16)23)11-33(30-12)19-6-7-26-22(29-19)27-13-4-5-18-14(8-13)20(21(34)24-2)31-32(18)3/h4-8,11,15-16,25,28H,9-10H2,1-3H3,(H,24,34)(H,26,27,29)/t15-,16-/m0/s1.
What are the key properties of 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide is sourced from PubChem (CID 162643363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).