N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide

C20H22F2N8O — CID 170730246

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2cc3n(n2)CCNC3)cn1
InChIInChI=1S/C20H22F2N8O/c1-11-6-18(28-19(25-11)20(3,21)22)27-15-8-17(26-12(2)31)24-10-14(15)16-7-13-9-23-4-5-30(13)29-16/h6-8,10,23H,4-5,9H2,1-3H3,(H2,24,25,26,27,28,31)
InChIKeyARQDRVZAYLEECP-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.96
Rot. Bonds5

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide (PubChem CID 170730246) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide
PubChem CID170730246
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2cc3n(n2)CCNC3)cn1
InChIInChI=1S/C20H22F2N8O/c1-11-6-18(28-19(25-11)20(3,21)22)27-15-8-17(26-12(2)31)24-10-14(15)16-7-13-9-23-4-5-30(13)29-16/h6-8,10,23H,4-5,9H2,1-3H3,(H2,24,25,26,27,28,31)
InChIKeyARQDRVZAYLEECP-UHFFFAOYSA-N
XLogP2.96
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide (CID 170730246) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2cc3n(n2)CCNC3)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide?
The InChIKey is ARQDRVZAYLEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-11-6-18(28-19(25-11)20(3,21)22)27-15-8-17(26-12(2)31)24-10-14(15)16-7-13-9-23-4-5-30(13)29-16/h6-8,10,23H,4-5,9H2,1-3H3,(H2,24,25,26,27,28,31).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide has a molecular weight of 428.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).