2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H31F2N9O2 — CID 137284492

IUPAC2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2c(c1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CNC3)CC1)NCC(F)C2
InChIInChI=1S/C20H31F2N9O2/c21-12-7-26-18-15(17(23)28-31(18)10-12)19(32)27-14-9-25-8-13(22)16(14)29-1-3-30(4-2-29)20(33)11-5-24-6-11/h11-14,16,24-26H,1-10H2,(H2,23,28)(H,27,32)
InChIKeyYBJJFOZMXUVKQR-UHFFFAOYSA-N
MW467.53 g/mol
LogP-2.00
Rot. Bonds4

About 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284492) has the molecular formula C20H31F2N9O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137284492
Molecular FormulaC20H31F2N9O2
Molecular Weight467.53 g/mol
Exact Mass467.26
IUPAC Name2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2c(c1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CNC3)CC1)NCC(F)C2
InChIInChI=1S/C20H31F2N9O2/c21-12-7-26-18-15(17(23)28-31(18)10-12)19(32)27-14-9-25-8-13(22)16(14)29-1-3-30(4-2-29)20(33)11-5-24-6-11/h11-14,16,24-26H,1-10H2,(H2,23,28)(H,27,32)
InChIKeyYBJJFOZMXUVKQR-UHFFFAOYSA-N
XLogP-2.00
TPSA132.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284492) is 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2c(c1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CNC3)CC1)NCC(F)C2.
What is the InChIKey of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YBJJFOZMXUVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N9O2/c21-12-7-26-18-15(17(23)28-31(18)10-12)19(32)27-14-9-25-8-13(22)16(14)29-1-3-30(4-2-29)20(33)11-5-24-6-11/h11-14,16,24-26H,1-10H2,(H2,23,28)(H,27,32).
What are the key properties of 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of -2.00, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).