2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

C36H50ClFN6O3 — CID 146565046

IUPAC2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@H]4CC3CC3)CC2)C1)C(C)C.Cl
InChIInChI=1S/C36H49FN6O3.ClH/c1-22(2)43(23(3)4)34(44)28-17-27(37)8-10-30(28)46-31-18-38-21-39-33(31)42-19-36(20-42)11-13-41(14-12-36)35(45)32-25-7-9-29(40-32)26(16-25)15-24-5-6-24;/h8,10,17-18,21-26,29,32,40H,5-7,9,11-16,19-20H2,1-4H3;1H/t25-,26-,29+,32+;/m1./s1
InChIKeyPWJSXOAYXGNWNG-RQZAFMQWSA-N
MW669.29 g/mol
LogP6.07
Rot. Bonds9

About 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride

2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 146565046) has the molecular formula C36H50ClFN6O3 and a molecular weight of 669.29 g/mol. Its IUPAC name is 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
PubChem CID146565046
Molecular FormulaC36H50ClFN6O3
Molecular Weight669.29 g/mol
Exact Mass668.36
IUPAC Name2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@H]4CC3CC3)CC2)C1)C(C)C.Cl
InChIInChI=1S/C36H49FN6O3.ClH/c1-22(2)43(23(3)4)34(44)28-17-27(37)8-10-30(28)46-31-18-38-21-39-33(31)42-19-36(20-42)11-13-41(14-12-36)35(45)32-25-7-9-29(40-32)26(16-25)15-24-5-6-24;/h8,10,17-18,21-26,29,32,40H,5-7,9,11-16,19-20H2,1-4H3;1H/t25-,26-,29+,32+;/m1./s1
InChIKeyPWJSXOAYXGNWNG-RQZAFMQWSA-N
XLogP6.07
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.29
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 146565046) is 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@H]4CC3CC3)CC2)C1)C(C)C.Cl.
What is the InChIKey of 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?
The InChIKey is PWJSXOAYXGNWNG-RQZAFMQWSA-N. The full InChI is InChI=1S/C36H49FN6O3.ClH/c1-22(2)43(23(3)4)34(44)28-17-27(37)8-10-30(28)46-31-18-38-21-39-33(31)42-19-36(20-42)11-13-41(14-12-36)35(45)32-25-7-9-29(40-32)26(16-25)15-24-5-6-24;/h8,10,17-18,21-26,29,32,40H,5-7,9,11-16,19-20H2,1-4H3;1H/t25-,26-,29+,32+;/m1./s1.
What are the key properties of 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride?
2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 669.29 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 146565046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).