2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H39F2N9O2 — CID 137284579

IUPAC2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC1(C)C(F)CNc2c(C(=O)Nc3cncc(F)c3N3CCC(C(=O)N4CC5CN(C)CC5C4)CC3)c(N)nn21
InChIInChI=1S/C28H39F2N9O2/c1-4-28(2)21(30)11-33-25-22(24(31)35-39(25)28)26(40)34-20-10-32-9-19(29)23(20)37-7-5-16(6-8-37)27(41)38-14-17-12-36(3)13-18(17)15-38/h9-10,16-18,21,33H,4-8,11-15H2,1-3H3,(H2,31,35)(H,34,40)
InChIKeyCPVFNUMOSPATKN-UHFFFAOYSA-N
MW571.68 g/mol
LogP2.38
Rot. Bonds5

About 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284579) has the molecular formula C28H39F2N9O2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137284579
Molecular FormulaC28H39F2N9O2
Molecular Weight571.68 g/mol
Exact Mass571.32
IUPAC Name2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC1(C)C(F)CNc2c(C(=O)Nc3cncc(F)c3N3CCC(C(=O)N4CC5CN(C)CC5C4)CC3)c(N)nn21
InChIInChI=1S/C28H39F2N9O2/c1-4-28(2)21(30)11-33-25-22(24(31)35-39(25)28)26(40)34-20-10-32-9-19(29)23(20)37-7-5-16(6-8-37)27(41)38-14-17-12-36(3)13-18(17)15-38/h9-10,16-18,21,33H,4-8,11-15H2,1-3H3,(H2,31,35)(H,34,40)
InChIKeyCPVFNUMOSPATKN-UHFFFAOYSA-N
XLogP2.38
TPSA124.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-N-[5-(difluoromethyl)-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
CID 137284572
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199563
2-amino-6-chloro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90200036
2-amino-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperidin-1-yl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137284584
2-amino-6-fluoro-N-[5-fluoro-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199878
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-6-propyl-5,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146580542
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199371
2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199659
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199342
2-amino-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169172215
2-amino-6-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199548
2-amino-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199658

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284579) is 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC1(C)C(F)CNc2c(C(=O)Nc3cncc(F)c3N3CCC(C(=O)N4CC5CN(C)CC5C4)CC3)c(N)nn21.
What is the InChIKey of 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CPVFNUMOSPATKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N9O2/c1-4-28(2)21(30)11-33-25-22(24(31)35-39(25)28)26(40)34-20-10-32-9-19(29)23(20)37-7-5-16(6-8-37)27(41)38-14-17-12-36(3)13-18(17)15-38/h9-10,16-18,21,33H,4-8,11-15H2,1-3H3,(H2,31,35)(H,34,40).
What are the key properties of 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).