2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H34FN7O2 — CID 129133110

IUPAC2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(F)CN2NC(N)C(C(=O)NC3CNCCC3O[C@H]3CCCNC3)C12
InChIInChI=1S/C18H34FN7O2/c1-25-9-11(19)10-26-18(25)15(16(20)24-26)17(27)23-13-8-22-6-4-14(13)28-12-3-2-5-21-7-12/h11-16,18,21-22,24H,2-10,20H2,1H3,(H,23,27)/t11?,12-,13?,14?,15?,16?,18?/m0/s1
InChIKeyGTWLIVPWELFBEC-NMIGMSNOSA-N
MW399.52 g/mol
LogP-2.07
Rot. Bonds4

About 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129133110) has the molecular formula C18H34FN7O2 and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129133110
Molecular FormulaC18H34FN7O2
Molecular Weight399.52 g/mol
Exact Mass399.28
IUPAC Name2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(F)CN2NC(N)C(C(=O)NC3CNCCC3O[C@H]3CCCNC3)C12
InChIInChI=1S/C18H34FN7O2/c1-25-9-11(19)10-26-18(25)15(16(20)24-26)17(27)23-13-8-22-6-4-14(13)28-12-3-2-5-21-7-12/h11-16,18,21-22,24H,2-10,20H2,1H3,(H,23,27)/t11?,12-,13?,14?,15?,16?,18?/m0/s1
InChIKeyGTWLIVPWELFBEC-NMIGMSNOSA-N
XLogP-2.07
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129133110) is 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(F)CN2NC(N)C(C(=O)NC3CNCCC3O[C@H]3CCCNC3)C12.
What is the InChIKey of 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GTWLIVPWELFBEC-NMIGMSNOSA-N. The full InChI is InChI=1S/C18H34FN7O2/c1-25-9-11(19)10-26-18(25)15(16(20)24-26)17(27)23-13-8-22-6-4-14(13)28-12-3-2-5-21-7-12/h11-16,18,21-22,24H,2-10,20H2,1H3,(H,23,27)/t11?,12-,13?,14?,15?,16?,18?/m0/s1.
What are the key properties of 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of -2.07, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129133110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).