2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H27F2N9O2 — CID 90199832

IUPAC2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN3CC[C@H]2C3)CC1
InChIInChI=1S/C24H27F2N9O2/c25-15-9-29-22-19(21(27)31-35(22)12-15)23(36)30-18-11-28-10-17(26)20(18)33-5-1-14(2-6-33)24(37)34-8-7-32-4-3-16(34)13-32/h9-12,14,16H,1-8,13H2,(H2,27,31)(H,30,36)/t16-/m0/s1
InChIKeyDBFHPUJYYJBNOD-INIZCTEOSA-N
MW511.54 g/mol
LogP1.37
Rot. Bonds4

About 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199832) has the molecular formula C24H27F2N9O2 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199832
Molecular FormulaC24H27F2N9O2
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC Name2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN3CC[C@H]2C3)CC1
InChIInChI=1S/C24H27F2N9O2/c25-15-9-29-22-19(21(27)31-35(22)12-15)23(36)30-18-11-28-10-17(26)20(18)33-5-1-14(2-6-33)24(37)34-8-7-32-4-3-16(34)13-32/h9-12,14,16H,1-8,13H2,(H2,27,31)(H,30,36)/t16-/m0/s1
InChIKeyDBFHPUJYYJBNOD-INIZCTEOSA-N
XLogP1.37
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[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-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199832) is 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN3CC[C@H]2C3)CC1.
What is the InChIKey of 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DBFHPUJYYJBNOD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27F2N9O2/c25-15-9-29-22-19(21(27)31-35(22)12-15)23(36)30-18-11-28-10-17(26)20(18)33-5-1-14(2-6-33)24(37)34-8-7-32-4-3-16(34)13-32/h9-12,14,16H,1-8,13H2,(H2,27,31)(H,30,36)/t16-/m0/s1.
What are the key properties of 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-[(5S)-1,4-diazabicyclo[3.2.1]octane-4-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).