2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H39FN10O3S — CID 137184299

IUPAC2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2c(c1C(=O)NC1CNCCC1N1CCN(S(=O)(=O)N3CCN4CCC3CC4)CC1)NCC(F)C2
InChIInChI=1S/C23H39FN10O3S/c24-16-13-27-22-20(21(25)29-33(22)15-16)23(35)28-18-14-26-4-1-19(18)31-8-10-32(11-9-31)38(36,37)34-12-7-30-5-2-17(34)3-6-30/h16-19,26-27H,1-15H2,(H2,25,29)(H,28,35)
InChIKeyXCCOXMUDKVNERK-UHFFFAOYSA-N
MW554.70 g/mol
LogP-1.67
Rot. Bonds5

About 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137184299) has the molecular formula C23H39FN10O3S and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137184299
Molecular FormulaC23H39FN10O3S
Molecular Weight554.70 g/mol
Exact Mass554.29
IUPAC Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2c(c1C(=O)NC1CNCCC1N1CCN(S(=O)(=O)N3CCN4CCC3CC4)CC1)NCC(F)C2
InChIInChI=1S/C23H39FN10O3S/c24-16-13-27-22-20(21(25)29-33(22)15-16)23(35)28-18-14-26-4-1-19(18)31-8-10-32(11-9-31)38(36,37)34-12-7-30-5-2-17(34)3-6-30/h16-19,26-27H,1-15H2,(H2,25,29)(H,28,35)
InChIKeyXCCOXMUDKVNERK-UHFFFAOYSA-N
XLogP-1.67
TPSA144.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137184299) is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2c(c1C(=O)NC1CNCCC1N1CCN(S(=O)(=O)N3CCN4CCC3CC4)CC1)NCC(F)C2.
What is the InChIKey of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XCCOXMUDKVNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN10O3S/c24-16-13-27-22-20(21(25)29-33(22)15-16)23(35)28-18-14-26-4-1-19(18)31-8-10-32(11-9-31)38(36,37)34-12-7-30-5-2-17(34)3-6-30/h16-19,26-27H,1-15H2,(H2,25,29)(H,28,35).
What are the key properties of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of -1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137184299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).