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

C23H41FN8O3 — CID 140643781

IUPAC2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1
InChIInChI=1S/C23H41FN8O3/c1-35-16-5-9-31(13-16)23(34)14-3-7-30(8-4-14)18-2-6-26-11-17(18)28-22(33)19-20(25)29-32-12-15(24)10-27-21(19)32/h14-21,26-27,29H,2-13,25H2,1H3,(H,28,33)/t15?,16-,17?,18?,19?,20?,21?/m1/s1
InChIKeyFDUZGTJXVXMBIS-HDOLRXQOSA-N
MW496.63 g/mol
LogP-2.22
Rot. Bonds5

About 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643781) has the molecular formula C23H41FN8O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643781
Molecular FormulaC23H41FN8O3
Molecular Weight496.63 g/mol
Exact Mass496.33
IUPAC Name2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1
InChIInChI=1S/C23H41FN8O3/c1-35-16-5-9-31(13-16)23(34)14-3-7-30(8-4-14)18-2-6-26-11-17(18)28-22(33)19-20(25)29-32-12-15(24)10-27-21(19)32/h14-21,26-27,29H,2-13,25H2,1H3,(H,28,33)/t15?,16-,17?,18?,19?,20?,21?/m1/s1
InChIKeyFDUZGTJXVXMBIS-HDOLRXQOSA-N
XLogP-2.22
TPSA127.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643781) is 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FDUZGTJXVXMBIS-HDOLRXQOSA-N. The full InChI is InChI=1S/C23H41FN8O3/c1-35-16-5-9-31(13-16)23(34)14-3-7-30(8-4-14)18-2-6-26-11-17(18)28-22(33)19-20(25)29-32-12-15(24)10-27-21(19)32/h14-21,26-27,29H,2-13,25H2,1H3,(H,28,33)/t15?,16-,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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 496.63 g/mol, XLogP of -2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]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 140643781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).