2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25F2N9O2 — CID 90199095

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(NC(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)C1
InChIInChI=1S/C22H25F2N9O2/c1-31-10-14(11-31)28-21(34)12-2-4-32(5-3-12)18-15(24)7-26-8-16(18)29-22(35)17-19(25)30-33-9-13(23)6-27-20(17)33/h6-9,12,14H,2-5,10-11H2,1H3,(H2,25,30)(H,28,34)(H,29,35)
InChIKeyKESSGCQCCIDJNC-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.88
Rot. Bonds5

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199095) has the molecular formula C22H25F2N9O2 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199095
Molecular FormulaC22H25F2N9O2
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(NC(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)C1
InChIInChI=1S/C22H25F2N9O2/c1-31-10-14(11-31)28-21(34)12-2-4-32(5-3-12)18-15(24)7-26-8-16(18)29-22(35)17-19(25)30-33-9-13(23)6-27-20(17)33/h6-9,12,14H,2-5,10-11H2,1H3,(H2,25,30)(H,28,34)(H,29,35)
InChIKeyKESSGCQCCIDJNC-UHFFFAOYSA-N
XLogP0.88
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199095) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(NC(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KESSGCQCCIDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N9O2/c1-31-10-14(11-31)28-21(34)12-2-4-32(5-3-12)18-15(24)7-26-8-16(18)29-22(35)17-19(25)30-33-9-13(23)6-27-20(17)33/h6-9,12,14H,2-5,10-11H2,1H3,(H2,25,30)(H,28,34)(H,29,35).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylazetidin-3-yl)carbamoyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).