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

C23H41FN8O2 — CID 140644153

IUPAC2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C23H41FN8O2/c24-16-11-28-21-19(20(25)30-32(21)13-16)22(33)29-18-12-27-6-5-17(18)14-1-3-15(4-2-14)23(34)31-9-7-26-8-10-31/h14-21,26-28,30H,1-13,25H2,(H,29,33)
InChIKeyONIXHMANFRCPIQ-UHFFFAOYSA-N
MW480.63 g/mol
LogP-1.69
Rot. Bonds4

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

2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644153) has the molecular formula C23H41FN8O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]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-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644153
Molecular FormulaC23H41FN8O2
Molecular Weight480.63 g/mol
Exact Mass480.33
IUPAC Name2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C23H41FN8O2/c24-16-11-28-21-19(20(25)30-32(21)13-16)22(33)29-18-12-27-6-5-17(18)14-1-3-15(4-2-14)23(34)31-9-7-26-8-10-31/h14-21,26-28,30H,1-13,25H2,(H,29,33)
InChIKeyONIXHMANFRCPIQ-UHFFFAOYSA-N
XLogP-1.69
TPSA126.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]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-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644153) is 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]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-[4-[4-(piperazine-1-carbonyl)cyclohexyl]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-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCNCC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ONIXHMANFRCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41FN8O2/c24-16-11-28-21-19(20(25)30-32(21)13-16)22(33)29-18-12-27-6-5-17(18)14-1-3-15(4-2-14)23(34)31-9-7-26-8-10-31/h14-21,26-28,30H,1-13,25H2,(H,29,33).
What are the key properties of 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 480.63 g/mol, XLogP of -1.69, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).