N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide

C22H21F2N7O — CID 118237856

IUPACN-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C4CC4)n3)c2)cc1NC(=O)N1CC(F)(F)C1
InChIInChI=1S/C22H21F2N7O/c1-13-17(28-21(32)31-11-22(23,24)12-31)8-16(10-27-13)15-4-6-25-19(9-15)29-18-5-7-26-20(30-18)14-2-3-14/h4-10,14H,2-3,11-12H2,1H3,(H,28,32)(H,25,26,29,30)
InChIKeyLQVMJURNDSXAPM-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.35
Rot. Bonds5

About N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide

N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide (PubChem CID 118237856) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide
PubChem CID118237856
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC NameN-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C4CC4)n3)c2)cc1NC(=O)N1CC(F)(F)C1
InChIInChI=1S/C22H21F2N7O/c1-13-17(28-21(32)31-11-22(23,24)12-31)8-16(10-27-13)15-4-6-25-19(9-15)29-18-5-7-26-20(30-18)14-2-3-14/h4-10,14H,2-3,11-12H2,1H3,(H,28,32)(H,25,26,29,30)
InChIKeyLQVMJURNDSXAPM-UHFFFAOYSA-N
XLogP4.35
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide?
The IUPAC name of N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide (CID 118237856) is N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide?
The canonical SMILES for N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide is Cc1ncc(-c2ccnc(Nc3ccnc(C4CC4)n3)c2)cc1NC(=O)N1CC(F)(F)C1.
What is the InChIKey of N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide?
The InChIKey is LQVMJURNDSXAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-13-17(28-21(32)31-11-22(23,24)12-31)8-16(10-27-13)15-4-6-25-19(9-15)29-18-5-7-26-20(30-18)14-2-3-14/h4-10,14H,2-3,11-12H2,1H3,(H,28,32)(H,25,26,29,30).
What are the key properties of N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide?
N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]-3,3-difluoroazetidine-1-carboxamide is sourced from PubChem (CID 118237856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).