3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

C25H26F2N10O — CID 138961831

IUPAC3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(-c2cnc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)c(F)c2)n1
InChIInChI=1S/C25H26F2N10O/c1-13-6-20(33-21-7-14(2)35-36-21)34-24(31-13)17-8-19(27)23(29-10-17)25(38)32-15(3)16-4-5-22(28-9-16)37-12-18(26)11-30-37/h4-6,8-12,14-15,21,35-36H,7H2,1-3H3,(H,32,38)(H,31,33,34)/t14?,15-,21?/m0/s1
InChIKeyDEDIOHZFIIAIJN-DBWCEAHUSA-N
MW520.55 g/mol
LogP2.82
Rot. Bonds7

About 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 138961831) has the molecular formula C25H26F2N10O and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID138961831
Molecular FormulaC25H26F2N10O
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(-c2cnc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)c(F)c2)n1
InChIInChI=1S/C25H26F2N10O/c1-13-6-20(33-21-7-14(2)35-36-21)34-24(31-13)17-8-19(27)23(29-10-17)25(38)32-15(3)16-4-5-22(28-9-16)37-12-18(26)11-30-37/h4-6,8-12,14-15,21,35-36H,7H2,1-3H3,(H,32,38)(H,31,33,34)/t14?,15-,21?/m0/s1
InChIKeyDEDIOHZFIIAIJN-DBWCEAHUSA-N
XLogP2.82
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 138961831) is 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is Cc1cc(NC2CC(C)NN2)nc(-c2cnc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)c(F)c2)n1.
What is the InChIKey of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is DEDIOHZFIIAIJN-DBWCEAHUSA-N. The full InChI is InChI=1S/C25H26F2N10O/c1-13-6-20(33-21-7-14(2)35-36-21)34-24(31-13)17-8-19(27)23(29-10-17)25(38)32-15(3)16-4-5-22(28-9-16)37-12-18(26)11-30-37/h4-6,8-12,14-15,21,35-36H,7H2,1-3H3,(H,32,38)(H,31,33,34)/t14?,15-,21?/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 138961831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).