N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

C20H22F3N7O2 — CID 170731245

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(C)C)c2F)nc(C(C)(F)F)n1
InChIInChI=1S/C20H22F3N7O2/c1-10(2)30-18(21)12(8-25-30)13-6-17(29-19(28-13)20(4,22)23)27-14-7-16(26-11(3)31)24-9-15(14)32-5/h6-10H,1-5H3,(H2,24,26,27,28,29,31)
InChIKeyVAGZHFYSNNUAMI-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 170731245) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID170731245
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(C)C)c2F)nc(C(C)(F)F)n1
InChIInChI=1S/C20H22F3N7O2/c1-10(2)30-18(21)12(8-25-30)13-6-17(29-19(28-13)20(4,22)23)27-14-7-16(26-11(3)31)24-9-15(14)32-5/h6-10H,1-5H3,(H2,24,26,27,28,29,31)
InChIKeyVAGZHFYSNNUAMI-UHFFFAOYSA-N
XLogP4.28
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 170731245) is N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is COc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(C)C)c2F)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is VAGZHFYSNNUAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-10(2)30-18(21)12(8-25-30)13-6-17(29-19(28-13)20(4,22)23)27-14-7-16(26-11(3)31)24-9-15(14)32-5/h6-10H,1-5H3,(H2,24,26,27,28,29,31).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 170731245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).