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

C28H49F2N9O2 — CID 138645685

IUPAC2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4C3NCC(F)C4C3CCCCC3)CC2)C1
InChIInChI=1S/C28H49F2N9O2/c1-32-18-14-38(15-18)28(41)17-7-9-37(10-8-17)24-19(29)11-33-13-21(24)35-27(40)22-25(31)36-39-23(16-5-3-2-4-6-16)20(30)12-34-26(22)39/h16-26,32-34,36H,2-15,31H2,1H3,(H,35,40)
InChIKeyPTHXPNHLGSZLAU-UHFFFAOYSA-N
MW581.76 g/mol
LogP-1.14
Rot. Bonds6

About 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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 138645685) has the molecular formula C28H49F2N9O2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID138645685
Molecular FormulaC28H49F2N9O2
Molecular Weight581.76 g/mol
Exact Mass581.40
IUPAC Name2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4C3NCC(F)C4C3CCCCC3)CC2)C1
InChIInChI=1S/C28H49F2N9O2/c1-32-18-14-38(15-18)28(41)17-7-9-37(10-8-17)24-19(29)11-33-13-21(24)35-27(40)22-25(31)36-39-23(16-5-3-2-4-6-16)20(30)12-34-26(22)39/h16-26,32-34,36H,2-15,31H2,1H3,(H,35,40)
InChIKeyPTHXPNHLGSZLAU-UHFFFAOYSA-N
XLogP-1.14
TPSA130.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138645685) is 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CNC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4C3NCC(F)C4C3CCCCC3)CC2)C1.
What is the InChIKey of 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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 PTHXPNHLGSZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F2N9O2/c1-32-18-14-38(15-18)28(41)17-7-9-37(10-8-17)24-19(29)11-33-13-21(24)35-27(40)22-25(31)36-39-23(16-5-3-2-4-6-16)20(30)12-34-26(22)39/h16-26,32-34,36H,2-15,31H2,1H3,(H,35,40).
What are the key properties of 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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 581.76 g/mol, XLogP of -1.14, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-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 138645685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).