(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C38H43F4N7O2 — CID 46188568

IUPAC(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C(F)(F)F)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C38H43F4N7O2/c1-22-29-16-25(37(29,2)3)17-31(22)47-36(48-15-13-44-33(21-48)38(40,41)42)45-26-8-10-28-32(18-26)46-34(24-6-5-12-43-20-24)49(35(28)50)14-11-23-7-9-27(51-4)19-30(23)39/h5-10,12,18-20,22,25,29,31,33,44H,11,13-17,21H2,1-4H3,(H,45,47)/t22-,25-,29+,31-,33+/m0/s1
InChIKeyATXYXFOIVBKFAR-YICFXZILSA-N
MW705.80 g/mol
LogP6.52
Rot. Bonds7

About (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 46188568) has the molecular formula C38H43F4N7O2 and a molecular weight of 705.80 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID46188568
Molecular FormulaC38H43F4N7O2
Molecular Weight705.80 g/mol
Exact Mass705.34
IUPAC Name(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C(F)(F)F)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C38H43F4N7O2/c1-22-29-16-25(37(29,2)3)17-31(22)47-36(48-15-13-44-33(21-48)38(40,41)42)45-26-8-10-28-32(18-26)46-34(24-6-5-12-43-20-24)49(35(28)50)14-11-23-7-9-27(51-4)19-30(23)39/h5-10,12,18-20,22,25,29,31,33,44H,11,13-17,21H2,1-4H3,(H,45,47)/t22-,25-,29+,31-,33+/m0/s1
InChIKeyATXYXFOIVBKFAR-YICFXZILSA-N
XLogP6.52
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 46188568) is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C(F)(F)F)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is ATXYXFOIVBKFAR-YICFXZILSA-N. The full InChI is InChI=1S/C38H43F4N7O2/c1-22-29-16-25(37(29,2)3)17-31(22)47-36(48-15-13-44-33(21-48)38(40,41)42)45-26-8-10-28-32(18-26)46-34(24-6-5-12-43-20-24)49(35(28)50)14-11-23-7-9-27(51-4)19-30(23)39/h5-10,12,18-20,22,25,29,31,33,44H,11,13-17,21H2,1-4H3,(H,45,47)/t22-,25-,29+,31-,33+/m0/s1.
What are the key properties of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 705.80 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 46188568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).