N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H33FN8O2 — CID 134339662

IUPACN-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CC2NCCN2C1
InChIInChI=1S/C18H33FN8O2/c19-10-6-23-17-15(16(20)25-27(17)8-10)18(28)24-12-7-21-2-1-13(12)29-11-5-14-22-3-4-26(14)9-11/h10-17,21-23,25H,1-9,20H2,(H,24,28)/t10?,11-,12?,13?,14?,15?,16?,17?/m0/s1
InChIKeyFTNZRKXSHFQGFX-DWQFTHACSA-N
MW412.51 g/mol
LogP-3.16
Rot. Bonds4

About N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134339662) has the molecular formula C18H33FN8O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134339662
Molecular FormulaC18H33FN8O2
Molecular Weight412.51 g/mol
Exact Mass412.27
IUPAC NameN-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CC2NCCN2C1
InChIInChI=1S/C18H33FN8O2/c19-10-6-23-17-15(16(20)25-27(17)8-10)18(28)24-12-7-21-2-1-13(12)29-11-5-14-22-3-4-26(14)9-11/h10-17,21-23,25H,1-9,20H2,(H,24,28)/t10?,11-,12?,13?,14?,15?,16?,17?/m0/s1
InChIKeyFTNZRKXSHFQGFX-DWQFTHACSA-N
XLogP-3.16
TPSA118.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-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 N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134339662) is N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CC2NCCN2C1.
What is the InChIKey of N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FTNZRKXSHFQGFX-DWQFTHACSA-N. The full InChI is InChI=1S/C18H33FN8O2/c19-10-6-23-17-15(16(20)25-27(17)8-10)18(28)24-12-7-21-2-1-13(12)29-11-5-14-22-3-4-26(14)9-11/h10-17,21-23,25H,1-9,20H2,(H,24,28)/t10?,11-,12?,13?,14?,15?,16?,17?/m0/s1.
What are the key properties of N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of -3.16, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6S)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazol-6-yl]oxy]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).