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

C24H43F2N9O2 — CID 140644174

IUPAC2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C24H43F2N9O2/c1-2-32-6-4-3-5-18(32)24(37)34-9-7-33(8-10-34)20-16(26)12-28-13-17(20)30-23(36)19-21(27)31-35-14-15(25)11-29-22(19)35/h15-22,28-29,31H,2-14,27H2,1H3,(H,30,36)
InChIKeyPHJGUSKGWXPWJO-UHFFFAOYSA-N
MW527.67 g/mol
LogP-2.21
Rot. Bonds5

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

2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644174) has the molecular formula C24H43F2N9O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644174
Molecular FormulaC24H43F2N9O2
Molecular Weight527.67 g/mol
Exact Mass527.35
IUPAC Name2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C24H43F2N9O2/c1-2-32-6-4-3-5-18(32)24(37)34-9-7-33(8-10-34)20-16(26)12-28-13-17(20)30-23(36)19-21(27)31-35-14-15(25)11-29-22(19)35/h15-22,28-29,31H,2-14,27H2,1H3,(H,30,36)
InChIKeyPHJGUSKGWXPWJO-UHFFFAOYSA-N
XLogP-2.21
TPSA121.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-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-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644174) is 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PHJGUSKGWXPWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F2N9O2/c1-2-32-6-4-3-5-18(32)24(37)34-9-7-33(8-10-34)20-16(26)12-28-13-17(20)30-23(36)19-21(27)31-35-14-15(25)11-29-22(19)35/h15-22,28-29,31H,2-14,27H2,1H3,(H,30,36).
What are the key properties of 2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-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 -2.21, 5 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-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).