2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H43F2N9O2 — CID 140643759

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C24H43F2N9O2/c1-33-6-4-16(5-7-33)30-23(36)14-2-8-34(9-3-14)20-17(26)11-28-12-18(20)31-24(37)19-21(27)32-35-13-15(25)10-29-22(19)35/h14-22,28-29,32H,2-13,27H2,1H3,(H,30,36)(H,31,37)
InChIKeyCFXIHVUYHLTTFO-UHFFFAOYSA-N
MW527.67 g/mol
LogP-2.31
Rot. Bonds5

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643759) has the molecular formula C24H43F2N9O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643759
Molecular FormulaC24H43F2N9O2
Molecular Weight527.67 g/mol
Exact Mass527.35
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C24H43F2N9O2/c1-33-6-4-16(5-7-33)30-23(36)14-2-8-34(9-3-14)20-17(26)11-28-12-18(20)31-24(37)19-21(27)32-35-13-15(25)10-29-22(19)35/h14-22,28-29,32H,2-13,27H2,1H3,(H,30,36)(H,31,37)
InChIKeyCFXIHVUYHLTTFO-UHFFFAOYSA-N
XLogP-2.31
TPSA130.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643759) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(NC(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CFXIHVUYHLTTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F2N9O2/c1-33-6-4-16(5-7-33)30-23(36)14-2-8-34(9-3-14)20-17(26)11-28-12-18(20)31-24(37)19-21(27)32-35-13-15(25)10-29-22(19)35/h14-22,28-29,32H,2-13,27H2,1H3,(H,30,36)(H,31,37).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of -2.31, 5 rotatable bonds, 6 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-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).