5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C32H41FN6O3 — CID 146565019

IUPAC5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2
InChIInChI=1S/C32H41FN6O3/c1-19(2)39(20(3)4)30(40)25-13-22(33)6-7-26(25)42-27-15-34-18-35-29(27)38-16-32(17-38)8-10-37(11-9-32)31(41)28-24-14-23(36-28)12-21(24)5/h6-7,13,15,18-20,23-24,28,36H,5,8-12,14,16-17H2,1-4H3/t23-,24-,28+/m1/s1
InChIKeyLHJBYLGIUTUHPZ-GKAFBRTNSA-N
MW576.72 g/mol
LogP4.40
Rot. Bonds7

About 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 146565019) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
PubChem CID146565019
Molecular FormulaC32H41FN6O3
Molecular Weight576.72 g/mol
Exact Mass576.32
IUPAC Name5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2
InChIInChI=1S/C32H41FN6O3/c1-19(2)39(20(3)4)30(40)25-13-22(33)6-7-26(25)42-27-15-34-18-35-29(27)38-16-32(17-38)8-10-37(11-9-32)31(41)28-24-14-23(36-28)12-21(24)5/h6-7,13,15,18-20,23-24,28,36H,5,8-12,14,16-17H2,1-4H3/t23-,24-,28+/m1/s1
InChIKeyLHJBYLGIUTUHPZ-GKAFBRTNSA-N
XLogP4.40
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 146565019) is 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is C=C1C[C@@H]2C[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2.
What is the InChIKey of 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The InChIKey is LHJBYLGIUTUHPZ-GKAFBRTNSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-19(2)39(20(3)4)30(40)25-13-22(33)6-7-26(25)42-27-15-34-18-35-29(27)38-16-32(17-38)8-10-37(11-9-32)31(41)28-24-14-23(36-28)12-21(24)5/h6-7,13,15,18-20,23-24,28,36H,5,8-12,14,16-17H2,1-4H3/t23-,24-,28+/m1/s1.
What are the key properties of 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 576.72 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 146565019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).